tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate

C16H27N3O2 — CID 97175587

IUPACtert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
SMILESC[C@@H](c1ccc[nH]1)N1CCC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N3O2/c1-12(14-8-5-9-17-14)19-10-6-7-13(11-19)18-15(20)21-16(2,3)4/h5,8-9,12-13,17H,6-7,10-11H2,1-4H3,(H,18,20)/t12-,13-/m0/s1
InChIKeyYMCUEJUPGZNRFF-STQMWFEESA-N
MW293.41 g/mol
LogP3.06
Rot. Bonds3

About tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate (PubChem CID 97175587) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
PubChem CID97175587
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
SMILESC[C@@H](c1ccc[nH]1)N1CCC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N3O2/c1-12(14-8-5-9-17-14)19-10-6-7-13(11-19)18-15(20)21-16(2,3)4/h5,8-9,12-13,17H,6-7,10-11H2,1-4H3,(H,18,20)/t12-,13-/m0/s1
InChIKeyYMCUEJUPGZNRFF-STQMWFEESA-N
XLogP3.06
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]pyrrolidin-3-yl]carbamate
CID 97175514
tert-butyl N-[[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate
CID 98084269
tert-butyl N-[(3R)-1-[(1S)-1-(furan-2-yl)ethyl]piperidin-3-yl]carbamate
CID 129460914
tert-butyl N-[(3R)-1-[(1R)-1-pyridin-2-ylethyl]piperidin-3-yl]carbamate
CID 98232041
tert-butyl N-[(3R)-1-[(1S)-1-pyridin-2-ylethyl]piperidin-3-yl]carbamate
CID 99725150
tert-butyl N-(1-propan-2-ylpiperidin-3-yl)carbamate
CID 59424157
tert-butyl N-methyl-N-[(3R)-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
CID 129460391
tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
CID 97175579
tert-butyl (3S)-3-[[(1R)-1-(1H-pyrrol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 97175470
tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 97175641
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-pyridin-4-ylacetic acid
CID 124929955
tert-butyl N-[(3R)-1-[(1S)-1-pyrazin-2-ylethyl]pyrrolidin-3-yl]carbamate
CID 97175522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate (CID 97175587) is tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate is C[C@@H](c1ccc[nH]1)N1CCC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate?
The InChIKey is YMCUEJUPGZNRFF-STQMWFEESA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12(14-8-5-9-17-14)19-10-6-7-13(11-19)18-15(20)21-16(2,3)4/h5,8-9,12-13,17H,6-7,10-11H2,1-4H3,(H,18,20)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate has a molecular weight of 293.41 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 97175587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).