(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

C24H24ClN3O7 — CID 102364023

IUPAC(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
SMILESC[C@@H](O)[C@H]1C(=O)N(Cc2ccc(Cl)cc2)C[C@@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)N[C@@H]1CC2=O
InChIInChI=1S/C24H24ClN3O7/c1-14(29)21-19-10-20(30)24(26-19,13-27(22(21)31)11-15-2-6-17(25)7-3-15)23(32)35-12-16-4-8-18(9-5-16)28(33)34/h2-9,14,19,21,26,29H,10-13H2,1H3/t14-,19-,21-,24-/m1/s1
InChIKeyKUNJQPPLVIRLFV-LHHVBVAPSA-N
MW501.92 g/mol
LogP2.00
Rot. Bonds7

About (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

(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 (PubChem CID 102364023) has the molecular formula C24H24ClN3O7 and a molecular weight of 501.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102364023
Molecular FormulaC24H24ClN3O7
Molecular Weight501.92 g/mol
Exact Mass501.13
IUPAC Name(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
SMILESC[C@@H](O)[C@H]1C(=O)N(Cc2ccc(Cl)cc2)C[C@@]2(C(=O)OCc3ccc([N+](=O)[O-])cc3)N[C@@H]1CC2=O
InChIInChI=1S/C24H24ClN3O7/c1-14(29)21-19-10-20(30)24(26-19,13-27(22(21)31)11-15-2-6-17(25)7-3-15)23(32)35-12-16-4-8-18(9-5-16)28(33)34/h2-9,14,19,21,26,29H,10-13H2,1H3/t14-,19-,21-,24-/m1/s1
InChIKeyKUNJQPPLVIRLFV-LHHVBVAPSA-N
XLogP2.00
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.92
LogP ≤ 52.00
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)-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3-(2-phenylethyl)-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate
CID 102364025
(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 (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 (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139632211
(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 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14394982
(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 (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70632389
(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 (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70359388
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130
(4-nitrophenyl)methyl (2R,3S,5R)-3-(4-chlorophenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100954233

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@H]1C(=O)N(Cc2ccc(Cl)cc2)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)-3-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate?
The InChIKey is KUNJQPPLVIRLFV-LHHVBVAPSA-N. The full InChI is InChI=1S/C24H24ClN3O7/c1-14(29)21-19-10-20(30)24(26-19,13-27(22(21)31)11-15-2-6-17(25)7-3-15)23(32)35-12-16-4-8-18(9-5-16)28(33)34/h2-9,14,19,21,26,29H,10-13H2,1H3/t14-,19-,21-,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.92 g/mol, XLogP of 2.00, 7 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)-3-[(4-chlorophenyl)methyl]-5-[(1R)-1-hydroxyethyl]-4,8-dioxo-3,9-diazabicyclo[4.2.1]nonane-1-carboxylate is sourced from PubChem (CID 102364023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).