butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate

C17H25FN2O2 — CID 69217621

IUPACbutyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
SMILESCCCCOC(=O)N[C@H]1CCN[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C17H25FN2O2/c1-3-4-9-22-17(21)20-14-7-8-19-16(11-14)15-6-5-13(18)10-12(15)2/h5-6,10,14,16,19H,3-4,7-9,11H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
InChIKeyVAICDRQWUUKRJD-GOEBONIOSA-N
MW308.40 g/mol
LogP3.45
Rot. Bonds5

About butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate

butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate (PubChem CID 69217621) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
PubChem CID69217621
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Namebutyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
SMILESCCCCOC(=O)N[C@H]1CCN[C@@H](c2ccc(F)cc2C)C1
InChIInChI=1S/C17H25FN2O2/c1-3-4-9-22-17(21)20-14-7-8-19-16(11-14)15-6-5-13(18)10-12(15)2/h5-6,10,14,16,19H,3-4,7-9,11H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
InChIKeyVAICDRQWUUKRJD-GOEBONIOSA-N
XLogP3.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 68534539
butyl N-[(2R,4S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 87738119
ethyl N-[1-carbamoyl-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 142832633
2-[[2-(2,4-difluorophenyl)piperidin-4-yl]amino]acetamide
CID 22615440
butyl N-[1-(4-fluorobenzoyl)piperidin-4-yl]carbamate
CID 108563672
tert-butyl N-[(2S,4R)-2-(2-fluoro-5-methylphenyl)piperidin-4-yl]carbamate
CID 176681990
2-(2,4-dimethylphenyl)-N-methylpiperidin-4-amine
CID 117000343
(2S)-2-(4-fluoro-2-methylphenyl)piperidine
CID 55278633
butyl N-(3-hydroxycyclobutyl)carbamate
CID 90731053
tert-butyl N-[2-(3,4-dimethylphenyl)piperidin-4-yl]carbamate
CID 165457170
methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate
CID 177175272
butyl N-[6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamate
CID 175749300

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate?
The IUPAC name of butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate (CID 69217621) is butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate?
The canonical SMILES for butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate is CCCCOC(=O)N[C@H]1CCN[C@@H](c2ccc(F)cc2C)C1.
What is the InChIKey of butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate?
The InChIKey is VAICDRQWUUKRJD-GOEBONIOSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-3-4-9-22-17(21)20-14-7-8-19-16(11-14)15-6-5-13(18)10-12(15)2/h5-6,10,14,16,19H,3-4,7-9,11H2,1-2H3,(H,20,21)/t14-,16+/m0/s1.
What are the key properties of butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate?
butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate has a molecular weight of 308.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(2R,4S)-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 69217621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).