methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate

C14H18N2O4 — CID 115279194

IUPACmethyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c1-20-14(17)13-7-2-3-8-15(13)10-11-5-4-6-12(9-11)16(18)19/h4-6,9,13H,2-3,7-8,10H2,1H3
InChIKeyOWXNDKOVIGHPSK-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.12
Rot. Bonds4

About methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate

methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate (PubChem CID 115279194) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
PubChem CID115279194
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N2O4/c1-20-14(17)13-7-2-3-8-15(13)10-11-5-4-6-12(9-11)16(18)19/h4-6,9,13H,2-3,7-8,10H2,1H3
InChIKeyOWXNDKOVIGHPSK-UHFFFAOYSA-N
XLogP2.12
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate
CID 101000804
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833556
methyl 1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 43648298
methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 63382595
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
methyl 1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidine-2-carboxylate
CID 84592566
N-[[1-[(3-nitrophenyl)methyl]piperidin-2-yl]methyl]propan-2-amine
CID 63847849
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate (CID 115279194) is methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate?
The InChIKey is OWXNDKOVIGHPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-20-14(17)13-7-2-3-8-15(13)10-11-5-4-6-12(9-11)16(18)19/h4-6,9,13H,2-3,7-8,10H2,1H3.
What are the key properties of methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate?
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 115279194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).