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

C17H29N3O2 — CID 98084269

IUPACtert-butyl N-[[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate
SMILESC[C@@H](c1ccc[nH]1)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H29N3O2/c1-13(15-8-5-9-18-15)20-10-6-7-14(12-20)11-19-16(21)22-17(2,3)4/h5,8-9,13-14,18H,6-7,10-12H2,1-4H3,(H,19,21)/t13-,14-/m0/s1
InChIKeyWRHTYBYRDPHKIU-KBPBESRZSA-N
MW307.44 g/mol
LogP3.31
Rot. Bonds4

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

tert-butyl N-[[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate (PubChem CID 98084269) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate
PubChem CID98084269
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nametert-butyl N-[[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate
SMILESC[C@@H](c1ccc[nH]1)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H29N3O2/c1-13(15-8-5-9-18-15)20-10-6-7-14(12-20)11-19-16(21)22-17(2,3)4/h5,8-9,13-14,18H,6-7,10-12H2,1-4H3,(H,19,21)/t13-,14-/m0/s1
InChIKeyWRHTYBYRDPHKIU-KBPBESRZSA-N
XLogP3.31
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
CID 97175587
tert-butyl N-[(3R)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]pyrrolidin-3-yl]carbamate
CID 97175514
tert-butyl N-methyl-N-[(3R)-1-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
CID 129460391
tert-butyl N-[[(3S)-1-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 97174691
tert-butyl N-[[1-(9H-fluoren-9-yl)piperidin-3-yl]methyl]carbamate
CID 60588108
tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 97175641
tert-butyl (3R)-3-methyl-4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 129460354
tert-butyl N-[(1-pyridin-4-ylpiperidin-3-yl)methyl]carbamate
CID 66805430
N-[(1-propan-2-ylpiperidin-3-yl)methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 60614096
tert-butyl N-[[(3R)-1-(2,6-difluorobenzoyl)piperidin-3-yl]methyl]carbamate
CID 97007691
tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175743
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate (CID 98084269) is tert-butyl N-[[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate is C[C@@H](c1ccc[nH]1)N1CCC[C@@H](CNC(=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]methyl]carbamate?
The InChIKey is WRHTYBYRDPHKIU-KBPBESRZSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-13(15-8-5-9-18-15)20-10-6-7-14(12-20)11-19-16(21)22-17(2,3)4/h5,8-9,13-14,18H,6-7,10-12H2,1-4H3,(H,19,21)/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 307.44 g/mol, XLogP of 3.31, 4 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]methyl]carbamate is sourced from PubChem (CID 98084269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).