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

C17H29N3O2 — CID 97175579

IUPACtert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
SMILESC[C@@H](c1ccc[nH]1)N1CCC[C@H](N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H29N3O2/c1-13(15-9-6-10-18-15)20-11-7-8-14(12-20)19(5)16(21)22-17(2,3)4/h6,9-10,13-14,18H,7-8,11-12H2,1-5H3/t13-,14-/m0/s1
InChIKeyHHFBCIXWGMQFIQ-KBPBESRZSA-N
MW307.44 g/mol
LogP3.41
Rot. Bonds3

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

tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate (PubChem CID 97175579) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
PubChem CID97175579
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nametert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
SMILESC[C@@H](c1ccc[nH]1)N1CCC[C@H](N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H29N3O2/c1-13(15-9-6-10-18-15)20-11-7-8-14(12-20)19(5)16(21)22-17(2,3)4/h6,9-10,13-14,18H,7-8,11-12H2,1-5H3/t13-,14-/m0/s1
InChIKeyHHFBCIXWGMQFIQ-KBPBESRZSA-N
XLogP3.41
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(3R)-1-[(1S)-1-pyridin-2-ylethyl]piperidin-3-yl]carbamate
CID 129425282
tert-butyl N-methyl-N-(1-propan-2-ylpiperidin-3-yl)carbamate
CID 119028664
tert-butyl N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
CID 97175587
tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-pyrazin-2-ylethyl]piperidin-3-yl]carbamate
CID 86329864
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-(1H-pyrrol-2-yl)ethyl]pyrrolidin-3-yl]carbamate
CID 97175514
tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 97175641
tert-butyl N-methyl-N-(1-thiophen-2-ylsulfonylpiperidin-3-yl)carbamate
CID 71647043
tert-butyl N-methyl-N-(1-methylsulfonylpiperidin-3-yl)carbamate
CID 154068887
tert-butyl N-methyl-N-[(3S)-1-pyridin-2-ylpiperidin-3-yl]carbamate
CID 97166902
tert-butyl N-[(3R)-1-[2-(furan-2-yl)-2-oxoethyl]piperidin-3-yl]-N-methylcarbamate
CID 97167011

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate (CID 97175579) is tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate is C[C@@H](c1ccc[nH]1)N1CCC[C@H](N(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate?
The InChIKey is HHFBCIXWGMQFIQ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-13(15-9-6-10-18-15)20-11-7-8-14(12-20)19(5)16(21)22-17(2,3)4/h6,9-10,13-14,18H,7-8,11-12H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate?
tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate has a molecular weight of 307.44 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 97175579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).