tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate

C29H39FN2O4 — CID 76641334

IUPACtert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate
SMILESCC(=O)NCCCC(O)(c1ccc(F)c(-c2cccc(C)c2)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H39FN2O4/c1-20-9-6-10-22(17-20)25-18-23(12-13-26(25)30)29(35,14-8-15-31-21(2)33)24-11-7-16-32(19-24)27(34)36-28(3,4)5/h6,9-10,12-13,17-18,24,35H,7-8,11,14-16,19H2,1-5H3,(H,31,33)
InChIKeyMWEOQRMNAKHUOC-UHFFFAOYSA-N
MW498.64 g/mol
LogP5.55
Rot. Bonds7

About tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate

tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate (PubChem CID 76641334) has the molecular formula C29H39FN2O4 and a molecular weight of 498.64 g/mol. Its IUPAC name is tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate
PubChem CID76641334
Molecular FormulaC29H39FN2O4
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Nametert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate
SMILESCC(=O)NCCCC(O)(c1ccc(F)c(-c2cccc(C)c2)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H39FN2O4/c1-20-9-6-10-22(17-20)25-18-23(12-13-26(25)30)29(35,14-8-15-31-21(2)33)24-11-7-16-32(19-24)27(34)36-28(3,4)5/h6,9-10,12-13,17-18,24,35H,7-8,11,14-16,19H2,1-5H3,(H,31,33)
InChIKeyMWEOQRMNAKHUOC-UHFFFAOYSA-N
XLogP5.55
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
CID 68692168
tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 59201358
tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
CID 158501411
N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68517510
N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68515234
N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
CID 68991412
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate
CID 68713595
tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 67190161
N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide
CID 59332988
tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate
CID 70284335
tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 72529606
methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 59404689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate (CID 76641334) is tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate is CC(=O)NCCCC(O)(c1ccc(F)c(-c2cccc(C)c2)c1)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate?
The InChIKey is MWEOQRMNAKHUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O4/c1-20-9-6-10-22(17-20)25-18-23(12-13-26(25)30)29(35,14-8-15-31-21(2)33)24-11-7-16-32(19-24)27(34)36-28(3,4)5/h6,9-10,12-13,17-18,24,35H,7-8,11,14-16,19H2,1-5H3,(H,31,33).
What are the key properties of tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate?
tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate has a molecular weight of 498.64 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate is sourced from PubChem (CID 76641334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).