[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate

C18H23N3O5 — CID 98266301

IUPAC[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C18H23N3O5/c1-10(15-7-11-2-3-12(15)6-11)20-17(22)9-26-18(23)14-5-4-13(21(24)25)8-16(14)19/h4-5,8,10-12,15H,2-3,6-7,9,19H2,1H3,(H,20,22)/t10-,11+,12+,15-/m0/s1
InChIKeyMGRXGSBQOHGZNN-YFCNSXCBSA-N
MW361.40 g/mol
LogP2.27
Rot. Bonds6

About [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate

[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate (PubChem CID 98266301) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
PubChem CID98266301
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N)[C@@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C18H23N3O5/c1-10(15-7-11-2-3-12(15)6-11)20-17(22)9-26-18(23)14-5-4-13(21(24)25)8-16(14)19/h4-5,8,10-12,15H,2-3,6-7,9,19H2,1H3,(H,20,22)/t10-,11+,12+,15-/m0/s1
InChIKeyMGRXGSBQOHGZNN-YFCNSXCBSA-N
XLogP2.27
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 129376206
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,4-dinitrobenzamide
CID 98271867
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 4287753
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 98285393
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 98443064
[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 98443065
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148980
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 4199382
[2-(benzhydrylamino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149083
[2-[[(1S)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2342750

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The IUPAC name of [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate (CID 98266301) is [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate is C[C@H](NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1N)[C@@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
The InChIKey is MGRXGSBQOHGZNN-YFCNSXCBSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-10(15-7-11-2-3-12(15)6-11)20-17(22)9-26-18(23)14-5-4-13(21(24)25)8-16(14)19/h4-5,8,10-12,15H,2-3,6-7,9,19H2,1H3,(H,20,22)/t10-,11+,12+,15-/m0/s1.
What are the key properties of [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate?
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate has a molecular weight of 361.40 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 98266301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).