tert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate

C17H25ClN2O2 — CID 18426153

IUPACtert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H25ClN2O2/c1-17(2,3)22-16(21)19-15-5-4-10-20(12-15)11-13-6-8-14(18)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,21)
InChIKeyBPVIQEUFAVEGNU-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.83
Rot. Bonds3

About tert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate

tert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate (PubChem CID 18426153) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate
PubChem CID18426153
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Nametert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C17H25ClN2O2/c1-17(2,3)22-16(21)19-15-5-4-10-20(12-15)11-13-6-8-14(18)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,21)
InChIKeyBPVIQEUFAVEGNU-UHFFFAOYSA-N
XLogP3.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Uamc00039
CID 11232124
(S)-2-Amino-4-[(4-chloro-benzyl)-methyl-amino]-1-piperidin-1-yl-butan-1-one
CID 10019118
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-methyl-piperidin-1-yl)-butan-1-one
CID 10403949
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(4-fluoro-piperidin-1-yl)-butan-1-one
CID 11450265
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(3-fluoro-piperidin-1-yl)-butan-1-one
CID 11450266
(2S,4S)-4-(4-chlorobenzylamino)-2-amino-1-(piperidin-1-yl)pentan-1-one
CID 16046127
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
(S)-2-Amino-4-(4-chloro-benzylamino)-1-(2-methyl-piperidin-1-yl)-butan-1-one
CID 11359214
1-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)-4-(ethylamino)butan-1-one
CID 25221145
tert-butyl N-[2-[2-[2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 124174191
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
4-[2-(4-Chloro-benzoylamino)-ethylamino]-piperidine-1-carboxylic acid ethyl ester
CID 645621

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate (CID 18426153) is tert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate?
The InChIKey is BPVIQEUFAVEGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-17(2,3)22-16(21)19-15-5-4-10-20(12-15)11-13-6-8-14(18)9-7-13/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate has a molecular weight of 324.85 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 18426153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).