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

C20H29ClN2O3 — CID 23590478

IUPACtert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(C(=O)CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H29ClN2O3/c1-20(2,3)26-19(25)22-13-16-5-4-12-23(14-16)18(24)11-8-15-6-9-17(21)10-7-15/h6-7,9-10,16H,4-5,8,11-14H2,1-3H3,(H,22,25)
InChIKeyPKICJYIYJXEDJS-UHFFFAOYSA-N
MW380.92 g/mol
LogP4.04
Rot. Bonds5

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

tert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate (PubChem CID 23590478) has the molecular formula C20H29ClN2O3 and a molecular weight of 380.92 g/mol. Its IUPAC name is tert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate
PubChem CID23590478
Molecular FormulaC20H29ClN2O3
Molecular Weight380.92 g/mol
Exact Mass380.19
IUPAC Nametert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN(C(=O)CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H29ClN2O3/c1-20(2,3)26-19(25)22-13-16-5-4-12-23(14-16)18(24)11-8-15-6-9-17(21)10-7-15/h6-7,9-10,16H,4-5,8,11-14H2,1-3H3,(H,22,25)
InChIKeyPKICJYIYJXEDJS-UHFFFAOYSA-N
XLogP4.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]carbamate
CID 23590477
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 108543250
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 141463922
tert-butyl N-[[(3R)-1-(2,6-difluorobenzoyl)piperidin-3-yl]methyl]carbamate
CID 97007691
tert-butyl N-[3-[4-[3-(4-chlorophenyl)propanoylamino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108556545
2,2-dimethyl-N-[[(3R)-1-[3-(3-methylphenyl)propanoyl]piperidin-3-yl]methyl]propanamide
CID 95334060
tert-butyl 4-[3-(4-chlorophenyl)propanoyl]piperazine-1-carboxylate
CID 127118642
tert-butyl N-[[(3S)-1-[(6-chloro-3-pyridinyl)methyl]piperidin-3-yl]methyl]carbamate
CID 95044081
tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916489
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288
N-(2-aminoethyl)-1-[3-(4-chlorophenyl)propanoyl]piperidine-3-carboxamide;hydrochloride
CID 119479751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate (CID 23590478) is tert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCN(C(=O)CCc2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is PKICJYIYJXEDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN2O3/c1-20(2,3)26-19(25)22-13-16-5-4-12-23(14-16)18(24)11-8-15-6-9-17(21)10-7-15/h6-7,9-10,16H,4-5,8,11-14H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 380.92 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 23590478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).