benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate

C23H29NO2 — CID 142003970

IUPACbenzyl 1-(3-phenylbutyl)piperidine-4-carboxylate
SMILESCC(CCN1CCC(C(=O)OCc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C23H29NO2/c1-19(21-10-6-3-7-11-21)12-15-24-16-13-22(14-17-24)23(25)26-18-20-8-4-2-5-9-20/h2-11,19,22H,12-18H2,1H3
InChIKeyMSTBMDNTXIWOMP-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.64
Rot. Bonds7

About benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate

benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate (PubChem CID 142003970) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3-phenylbutyl)piperidine-4-carboxylate
PubChem CID142003970
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Namebenzyl 1-(3-phenylbutyl)piperidine-4-carboxylate
SMILESCC(CCN1CCC(C(=O)OCc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C23H29NO2/c1-19(21-10-6-3-7-11-21)12-15-24-16-13-22(14-17-24)23(25)26-18-20-8-4-2-5-9-20/h2-11,19,22H,12-18H2,1H3
InChIKeyMSTBMDNTXIWOMP-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 1-(3,3-diphenylpropyl)piperidine-4-carboxylate
CID 25223025
benzyl 1-[2-(dimethylamino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 166903939
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963
1-[(3S)-3-phenylbutyl]azetidine-3-carboxylic acid
CID 129371946
1-[(3R)-3-phenylbutyl]azetidine-3-carboxylic acid
CID 129371947
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
(3R)-1-[(2S)-2-phenylpropyl]pyrrolidine-3-carboxylic acid
CID 129413679
4-phenyl-1-(3-phenylbutyl)piperidine
CID 54520789
1-benzyl-4-[(3S)-3-phenylbutyl]piperazine
CID 1376475
benzyl 1-cyanopiperidine-4-carboxylate
CID 156541326
2-[ethyl-[1-(3-phenylbutyl)piperidin-4-yl]amino]acetic acid
CID 122043222
methyl 1-(2-benzhydryloxyethyl)piperidine-4-carboxylate
CID 86913313

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate?
The IUPAC name of benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate (CID 142003970) is benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate.
What is the SMILES notation for benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate?
The canonical SMILES for benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate is CC(CCN1CCC(C(=O)OCc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate?
The InChIKey is MSTBMDNTXIWOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-19(21-10-6-3-7-11-21)12-15-24-16-13-22(14-17-24)23(25)26-18-20-8-4-2-5-9-20/h2-11,19,22H,12-18H2,1H3.
What are the key properties of benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate?
benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3-phenylbutyl)piperidine-4-carboxylate is sourced from PubChem (CID 142003970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).