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

C20H29N3O5 — CID 55820734

IUPACmethyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H29N3O5/c1-15(2)14-22(13-10-19(24)28-3)20(25)16-8-11-21(12-9-16)17-6-4-5-7-18(17)23(26)27/h4-7,15-16H,8-14H2,1-3H3
InChIKeyYWWNZSAMJSFMMI-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.86
Rot. Bonds8

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

methyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate (PubChem CID 55820734) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate
PubChem CID55820734
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Namemethyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H29N3O5/c1-15(2)14-22(13-10-19(24)28-3)20(25)16-8-11-21(12-9-16)17-6-4-5-7-18(17)23(26)27/h4-7,15-16H,8-14H2,1-3H3
InChIKeyYWWNZSAMJSFMMI-UHFFFAOYSA-N
XLogP2.86
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.86
H-Bond Donors ≤ 50
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-(6-methylheptan-2-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 43000012
methyl (2S)-3-methyl-2-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]butanoate
CID 60618921
N-[(2R)-3-methylbutan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 40809904
N-(2-methoxyethyl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 27659238
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
1-[(2S)-1-methoxypropan-2-yl]-3-[[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]thiourea
CID 9160710
N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 55856085
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
(3R)-N,N-diethyl-1-(2-nitrophenyl)piperidine-3-carboxamide
CID 7123107
N-(4-methylpiperazin-1-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9205519
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9431366

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate (CID 55820734) is methyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)C1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate?
The InChIKey is YWWNZSAMJSFMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-15(2)14-22(13-10-19(24)28-3)20(25)16-8-11-21(12-9-16)17-6-4-5-7-18(17)23(26)27/h4-7,15-16H,8-14H2,1-3H3.
What are the key properties of methyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate?
methyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate has a molecular weight of 391.47 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methylpropyl-[1-(2-nitrophenyl)piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 55820734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).