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

C18H25N3O5 — CID 60618921

IUPACmethyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)C(C)C
InChIInChI=1S/C18H25N3O5/c1-12(2)16(18(23)26-3)19-17(22)13-8-10-20(11-9-13)14-6-4-5-7-15(14)21(24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,19,22)/t16-/m0/s1
InChIKeyCDJBGXJJSMLYJV-INIZCTEOSA-N
MW363.41 g/mol
LogP2.12
Rot. Bonds6

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

methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate (PubChem CID 60618921) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
PubChem CID60618921
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Namemethyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)C(C)C
InChIInChI=1S/C18H25N3O5/c1-12(2)16(18(23)26-3)19-17(22)13-8-10-20(11-9-13)14-6-4-5-7-15(14)21(24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,19,22)/t16-/m0/s1
InChIKeyCDJBGXJJSMLYJV-INIZCTEOSA-N
XLogP2.12
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.12
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

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
N-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 43000012
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9263355
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea
CID 9160710
1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 46600224
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55797624
1-(2-nitrophenyl)-N-(1-phenylbutyl)piperidine-4-carboxamide
CID 17499311
methyl (3S)-3-(4-chlorophenyl)-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate
CID 27700758
1-(2-nitrophenyl)-N-(3-propan-2-yloxypropyl)piperidine-4-carboxamide
CID 26861360
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 51323771

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate (CID 60618921) is methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate?
The InChIKey is CDJBGXJJSMLYJV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-12(2)16(18(23)26-3)19-17(22)13-8-10-20(11-9-13)14-6-4-5-7-15(14)21(24)25/h4-7,12-13,16H,8-11H2,1-3H3,(H,19,22)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate has a molecular weight of 363.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate is sourced from PubChem (CID 60618921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).