(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C29H24F3N3O10 — CID 162464611

IUPAC(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(COC(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[C@H](C)[C@H]12
InChIInChI=1S/C29H24F3N3O10/c1-13-19(12-44-28(40)33-16-5-8-18-20(29(30,31)32)10-22(37)45-21(18)9-16)25(34-24(13)23(14(2)36)26(34)38)27(39)43-11-15-3-6-17(7-4-15)35(41)42/h3-10,13-14,23-24,36H,11-12H2,1-2H3,(H,33,40)/t13-,14+,23+,24+/m0/s1
InChIKeyXHTZFEJVCNHOSF-XKEUNKRLSA-N
MW631.52 g/mol
LogP4.12
Rot. Bonds8

About (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 162464611) has the molecular formula C29H24F3N3O10 and a molecular weight of 631.52 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID162464611
Molecular FormulaC29H24F3N3O10
Molecular Weight631.52 g/mol
Exact Mass631.14
IUPAC Name(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(COC(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[C@H](C)[C@H]12
InChIInChI=1S/C29H24F3N3O10/c1-13-19(12-44-28(40)33-16-5-8-18-20(29(30,31)32)10-22(37)45-21(18)9-16)25(34-24(13)23(14(2)36)26(34)38)27(39)43-11-15-3-6-17(7-4-15)35(41)42/h3-10,13-14,23-24,36H,11-12H2,1-2H3,(H,33,40)/t13-,14+,23+,24+/m0/s1
InChIKeyXHTZFEJVCNHOSF-XKEUNKRLSA-N
XLogP4.12
TPSA178.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrobenzoyl) (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 159616098
(4-nitrophenyl)methyl N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamate
CID 57335738
(4-nitrobenzoyl) (4S,5R,6R)-4-methyl-7-oxo-3-[(E)-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxy]prop-1-enyl]-6-propan-2-yl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 159185636
(4-nitrophenyl)methyl (4R,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10625006
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-(ethylcarbamoyloxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 175783601
(4-nitrophenyl)methyl (5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22839821
(4-nitrophenyl)methyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyridin-4-ylsulfanylmethylsulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57246388
(4-nitrophenyl)methyl (4R,5S,6S)-3-benzylsulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11532870
6-(1-hydroxyethyl)-4-methyl-3-[[(4-methyl-2-oxochromen-7-yl)amino]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 146356685
(4-nitrophenyl)methyl (4R,5R,6S)-3-(2-chloroethoxycarbonyloxy)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139703770
(4-nitrophenyl)methyl (4R,5S,6S)-3-(benzylsulfanylmethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57203313
(4-nitrophenyl)methyl (4S,6R)-3-diphenoxyphosphoryl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18606737

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 162464611) is (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(COC(=O)Nc3ccc4c(C(F)(F)F)cc(=O)oc4c3)[C@H](C)[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is XHTZFEJVCNHOSF-XKEUNKRLSA-N. The full InChI is InChI=1S/C29H24F3N3O10/c1-13-19(12-44-28(40)33-16-5-8-18-20(29(30,31)32)10-22(37)45-21(18)9-16)25(34-24(13)23(14(2)36)26(34)38)27(39)43-11-15-3-6-17(7-4-15)35(41)42/h3-10,13-14,23-24,36H,11-12H2,1-2H3,(H,33,40)/t13-,14+,23+,24+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 631.52 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamoyloxymethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 162464611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).