methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate

C22H24ClN3O5 — CID 27700758

IUPACmethyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O5/c1-31-21(27)14-18(15-6-8-17(23)9-7-15)24-22(28)16-10-12-25(13-11-16)19-4-2-3-5-20(19)26(29)30/h2-9,16,18H,10-14H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyZXGOCTZXZOMTED-SFHVURJKSA-N
MW445.90 g/mol
LogP3.89
Rot. Bonds7

About methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate

methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate (PubChem CID 27700758) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate
PubChem CID27700758
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Namemethyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3O5/c1-31-21(27)14-18(15-6-8-17(23)9-7-15)24-22(28)16-10-12-25(13-11-16)19-4-2-3-5-20(19)26(29)30/h2-9,16,18H,10-14H2,1H3,(H,24,28)/t18-/m0/s1
InChIKeyZXGOCTZXZOMTED-SFHVURJKSA-N
XLogP3.89
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.89
H-Bond Donors ≤ 51
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

1-(2-nitrophenyl)-N-(1-phenylbutyl)piperidine-4-carboxamide
CID 17499311
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
N-[(1R)-1-(2-chlorophenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 25359789
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
CID 60618921
N-[2-(4-chlorophenyl)-2-methylpropyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 52707327
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55502070
N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 43000012
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 51323771
(4-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794243
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55797624
1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea
CID 9160710

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate (CID 27700758) is methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate is COC(=O)C[C@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate?
The InChIKey is ZXGOCTZXZOMTED-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-31-21(27)14-18(15-6-8-17(23)9-7-15)24-22(28)16-10-12-25(13-11-16)19-4-2-3-5-20(19)26(29)30/h2-9,16,18H,10-14H2,1H3,(H,24,28)/t18-/m0/s1.
What are the key properties of methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate?
methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate has a molecular weight of 445.90 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 27700758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).