cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid

C17H21N3O6 — CID 120676325

IUPACcis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1cccc([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C17H21N3O6/c21-16(18-12-5-4-11(10-12)17(22)23)13-2-1-3-14(20(24)25)15(13)19-6-8-26-9-7-19/h1-3,11-12H,4-10H2,(H,18,21)(H,22,23)/t11-,12+/m0/s1
InChIKeyRLVFZQXSRCIHLA-NWDGAFQWSA-N
MW363.37 g/mol
LogP1.41
Rot. Bonds5

About cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 120676325) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID120676325
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Namecis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1cccc([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C17H21N3O6/c21-16(18-12-5-4-11(10-12)17(22)23)13-2-1-3-14(20(24)25)15(13)19-6-8-26-9-7-19/h1-3,11-12H,4-10H2,(H,18,21)(H,22,23)/t11-,12+/m0/s1
InChIKeyRLVFZQXSRCIHLA-NWDGAFQWSA-N
XLogP1.41
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3S)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120678484
1-(2-morpholin-4-yl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 120533899
2-morpholin-4-yl-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 86782454
3-[(3-methyl-2-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 66033111
2,4-dimethyl-5-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
CID 120538235
2-methyl-5-[[(2-morpholin-4-yl-3-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
CID 120523884
N-[3-(2,5-dioxoimidazolidin-1-yl)-4-methylphenyl]-2-morpholin-4-yl-3-nitrobenzamide
CID 100632929
2-morpholin-4-yl-3-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 75472136
N-cyclopropyl-2-(cyclopropylamino)-3-nitrobenzamide
CID 67433398
N-(2,3-dihydro-1-benzofuran-5-yl)-2-morpholin-4-yl-3-nitrobenzamide
CID 75445339
trans-(1R,3R)-3-[(2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318284
3-[(2,6-dihydroxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 107688102

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid (CID 120676325) is cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid is O=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1cccc([N+](=O)[O-])c1N1CCOCC1.
What is the InChIKey of cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is RLVFZQXSRCIHLA-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H21N3O6/c21-16(18-12-5-4-11(10-12)17(22)23)13-2-1-3-14(20(24)25)15(13)19-6-8-26-9-7-19/h1-3,11-12H,4-10H2,(H,18,21)(H,22,23)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(2-morpholin-4-yl-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120676325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).