(4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate

C25H27N3O7 — CID 102364025

IUPAC(4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N(CCc2ccccc2)C[C@@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)N[C@@H]1CC2=O
InChIInChI=1S/C25H27N3O7/c1-16(29)22-20-13-21(30)25(26-20,15-27(23(22)31)12-11-17-5-3-2-4-6-17)24(32)35-14-18-7-9-19(10-8-18)28(33)34/h2-10,16,20,22,26,29H,11-15H2,1H3/t16-,20-,22-,25-/m1/s1
InChIKeyZWRSEIYFEKPYSF-YBXFAYSSSA-N
MW481.51 g/mol
LogP1.39
Rot. Bonds8

About (4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate

(4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate (PubChem CID 102364025) has the molecular formula C25H27N3O7 and a molecular weight of 481.51 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate
PubChem CID102364025
Molecular FormulaC25H27N3O7
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Name(4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N(CCc2ccccc2)C[C@@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)N[C@@H]1CC2=O
InChIInChI=1S/C25H27N3O7/c1-16(29)22-20-13-21(30)25(26-20,15-27(23(22)31)12-11-17-5-3-2-4-6-17)24(32)35-14-18-7-9-19(10-8-18)28(33)34/h2-10,16,20,22,26,29H,11-15H2,1H3/t16-,20-,22-,25-/m1/s1
InChIKeyZWRSEIYFEKPYSF-YBXFAYSSSA-N
XLogP1.39
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl (1R,5S,6R)-3-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate
CID 102364023
(4-nitrophenyl)methyl (2R,5R,6S)-2-anilinooxy-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 122231594
(4-nitrophenyl)methyl (2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(2-hydroxynaphthalen-1-yl)amino]oxy-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 122231598
(4-nitrophenyl)methyl (2S,5R,6S)-6-[(1R)-1-hydroxyethyl]-2-[(naphthalen-2-ylamino)methyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 102364019
(4-nitrophenyl)methyl (2S,5R,6S)-2-[(4-bromoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 72735096
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14394982
(4-nitrophenyl)methyl (3R,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675474
(4-methoxyphenyl)methyl 4-methyl-3-[2-(4-nitrophenyl)ethyl]-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 71552637
(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
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-7-oxo-3-pyridin-2-ylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548365
(5R,6S)-6-[(1S)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70452427
(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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate (CID 102364025) is (4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate is C[C@@H](O)[C@H]1C(=O)N(CCc2ccccc2)C[C@@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)N[C@@H]1CC2=O.
What is the InChIKey of (4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate?
The InChIKey is ZWRSEIYFEKPYSF-YBXFAYSSSA-N. The full InChI is InChI=1S/C25H27N3O7/c1-16(29)22-20-13-21(30)25(26-20,15-27(23(22)31)12-11-17-5-3-2-4-6-17)24(32)35-14-18-7-9-19(10-8-18)28(33)34/h2-10,16,20,22,26,29H,11-15H2,1H3/t16-,20-,22-,25-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate?
(4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (1R,5S,6R)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate is sourced from PubChem (CID 102364025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).