methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate

C14H17N3O5 — CID 119109507

IUPACmethyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H17N3O5/c1-22-14(19)10-3-2-6-16(8-10)13(18)9-4-5-11(15)12(7-9)17(20)21/h4-5,7,10H,2-3,6,8,15H2,1H3/t10-/m0/s1
InChIKeyFLCFEHFPLIJNHI-JTQLQIEISA-N
MW307.31 g/mol
LogP1.20
Rot. Bonds3

About methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate

methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate (PubChem CID 119109507) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
PubChem CID119109507
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Namemethyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H17N3O5/c1-22-14(19)10-3-2-6-16(8-10)13(18)9-4-5-11(15)12(7-9)17(20)21/h4-5,7,10H,2-3,6,8,15H2,1H3/t10-/m0/s1
InChIKeyFLCFEHFPLIJNHI-JTQLQIEISA-N
XLogP1.20
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate
CID 108731347
methyl 1-(3-nitrobenzoyl)piperidine-3-carboxylate
CID 78919014
methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
CID 110488213
N-(2-aminoethyl)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119482085
methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 78985801
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
(4-amino-3-nitrophenyl)-[(3S)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125145767
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
(4-amino-3-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106673724

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate (CID 119109507) is methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)C1.
What is the InChIKey of methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate?
The InChIKey is FLCFEHFPLIJNHI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3O5/c1-22-14(19)10-3-2-6-16(8-10)13(18)9-4-5-11(15)12(7-9)17(20)21/h4-5,7,10H,2-3,6,8,15H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate?
methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate has a molecular weight of 307.31 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(4-amino-3-nitrobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 119109507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).