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

C15H20N2O4 — CID 81339233

IUPACethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20N2O4/c1-2-21-15(18)13-7-5-9-16(11-13)10-12-6-3-4-8-14(12)17(19)20/h3-4,6,8,13H,2,5,7,9-11H2,1H3/t13-/m0/s1
InChIKeyNRQGUXNHMJQWJR-ZDUSSCGKSA-N
MW292.33 g/mol
LogP2.37
Rot. Bonds5

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

ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate (PubChem CID 81339233) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
PubChem CID81339233
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Nameethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(Cc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C15H20N2O4/c1-2-21-15(18)13-7-5-9-16(11-13)10-12-6-3-4-8-14(12)17(19)20/h3-4,6,8,13H,2,5,7,9-11H2,1H3/t13-/m0/s1
InChIKeyNRQGUXNHMJQWJR-ZDUSSCGKSA-N
XLogP2.37
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.37
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 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 78920344
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
ethyl 1-[(2-chloro-5-nitrophenyl)methyl]piperidine-3-carboxylate
CID 2838050
ethyl 1-[[2-(cyanomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 82135557
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
(4-benzylpiperidin-1-yl)-[(3R)-1-[(2-nitrophenyl)methyl]piperidin-3-yl]methanone
CID 7344095
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
2-[1-[(2-nitrophenyl)methyl]piperidin-3-yl]acetic acid
CID 62689776
ethyl (3R)-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperidine-3-carboxylate
CID 51564633
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate (CID 81339233) is ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(Cc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is NRQGUXNHMJQWJR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-21-15(18)13-7-5-9-16(11-13)10-12-6-3-4-8-14(12)17(19)20/h3-4,6,8,13H,2,5,7,9-11H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 81339233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).