ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate

C17H22ClN3O7 — CID 67928767

IUPACethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](NC(=O)c2cc([N+](=O)[O-])c(Cl)cc2OC)[C@H](OC)C1
InChIInChI=1S/C17H22ClN3O7/c1-4-28-17(23)20-6-5-12(15(9-20)27-3)19-16(22)10-7-13(21(24)25)11(18)8-14(10)26-2/h7-8,12,15H,4-6,9H2,1-3H3,(H,19,22)/t12-,15+/m0/s1
InChIKeyGKVCCRULWCCGDO-SWLSCSKDSA-N
MW415.83 g/mol
LogP2.23
Rot. Bonds6

About ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate

ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate (PubChem CID 67928767) has the molecular formula C17H22ClN3O7 and a molecular weight of 415.83 g/mol. Its IUPAC name is ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate
PubChem CID67928767
Molecular FormulaC17H22ClN3O7
Molecular Weight415.83 g/mol
Exact Mass415.11
IUPAC Nameethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](NC(=O)c2cc([N+](=O)[O-])c(Cl)cc2OC)[C@H](OC)C1
InChIInChI=1S/C17H22ClN3O7/c1-4-28-17(23)20-6-5-12(15(9-20)27-3)19-16(22)10-7-13(21(24)25)11(18)8-14(10)26-2/h7-8,12,15H,4-6,9H2,1-3H3,(H,19,22)/t12-,15+/m0/s1
InChIKeyGKVCCRULWCCGDO-SWLSCSKDSA-N
XLogP2.23
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-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

propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate
CID 68592826
ethyl 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetate;hydrochloride
CID 18981915
ethyl N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]carbamate
CID 19994858
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl pyrrolidine-1-carboxylate
CID 19994885
4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide
CID 67922944
4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
CID 87509046
ethyl (3S,4R)-4-[(4-amino-3-chloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidine-1-carboxylate
CID 71046604
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 25016333
4-amino-5-chloro-2-methoxy-N-[(4R)-3-methoxy-1-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
CID 69067237
[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]phosphonic acid
CID 58600249
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[2-(1-propanoylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 68593727

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate (CID 67928767) is ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate is CCOC(=O)N1CC[C@H](NC(=O)c2cc([N+](=O)[O-])c(Cl)cc2OC)[C@H](OC)C1.
What is the InChIKey of ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate?
The InChIKey is GKVCCRULWCCGDO-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H22ClN3O7/c1-4-28-17(23)20-6-5-12(15(9-20)27-3)19-16(22)10-7-13(21(24)25)11(18)8-14(10)26-2/h7-8,12,15H,4-6,9H2,1-3H3,(H,19,22)/t12-,15+/m0/s1.
What are the key properties of ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate?
ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate has a molecular weight of 415.83 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 67928767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).