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

C14H18N2O4 — CID 79833556

IUPACmethyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-20-14(17)13-8-4-5-9-15(13)10-11-6-2-3-7-12(11)16(18)19/h2-3,6-7,13H,4-5,8-10H2,1H3/t13-/m1/s1
InChIKeyKBZLLAWBJCYIRL-CYBMUJFWSA-N
MW278.31 g/mol
LogP2.12
Rot. Bonds4

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

methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate (PubChem CID 79833556) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
PubChem CID79833556
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O4/c1-20-14(17)13-8-4-5-9-15(13)10-11-6-2-3-7-12(11)16(18)19/h2-3,6-7,13H,4-5,8-10H2,1H3/t13-/m1/s1
InChIKeyKBZLLAWBJCYIRL-CYBMUJFWSA-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-[(2-bromophenyl)methyl]piperidine-2-carboxylate
CID 79833485
methyl 1-[(5-fluoro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 62027656
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-[(2-chloro-4-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115536949
methyl 1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylate
CID 10850187
methyl 1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylate
CID 113219671
[1-[(2-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637573
methyl 1-[[2-[[2-(3-nitrophenyl)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxylate
CID 101000804

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate (CID 79833556) is methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate?
The InChIKey is KBZLLAWBJCYIRL-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-20-14(17)13-8-4-5-9-15(13)10-11-6-2-3-7-12(11)16(18)19/h2-3,6-7,13H,4-5,8-10H2,1H3/t13-/m1/s1.
What are the key properties of methyl (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate?
methyl (2R)-1-[(2-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 (2R)-1-[(2-nitrophenyl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 79833556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).