tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

C19H30ClN3O3 — CID 55825194

IUPACtert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN(C(=O)c2cc(Cl)c[nH]2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30ClN3O3/c1-13(2)23(18(25)26-19(3,4)5)12-14-7-6-8-22(11-14)17(24)16-9-15(20)10-21-16/h9-10,13-14,21H,6-8,11-12H2,1-5H3
InChIKeyOEKRBVDDDBOBMS-UHFFFAOYSA-N
MW383.92 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate

tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (PubChem CID 55825194) has the molecular formula C19H30ClN3O3 and a molecular weight of 383.92 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
PubChem CID55825194
Molecular FormulaC19H30ClN3O3
Molecular Weight383.92 g/mol
Exact Mass383.20
IUPAC Nametert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC1CCCN(C(=O)c2cc(Cl)c[nH]2)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30ClN3O3/c1-13(2)23(18(25)26-19(3,4)5)12-14-7-6-8-22(11-14)17(24)16-9-15(20)10-21-16/h9-10,13-14,21H,6-8,11-12H2,1-5H3
InChIKeyOEKRBVDDDBOBMS-UHFFFAOYSA-N
XLogP4.17
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate with MolForge

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Related Compounds

tert-butyl N-[[1-(4-fluorobenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826736
tert-butyl N-propan-2-yl-N-[[1-(pyrazine-2-carbonyl)piperidin-3-yl]methyl]carbamate
CID 55826786
tert-butyl N-[[1-(4-bromo-3,5-dimethoxybenzoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55825835
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 66566373
tert-butyl N-[[1-(1-phenylpyrazole-4-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826224
tert-butyl N-[[(3S)-1-[5-(ethylsulfamoyl)-2-methylbenzoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 51963405
tert-butyl N-[[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55822568
tert-butyl N-[[(3R)-1-[(2R)-2-but-3-enoxypropanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 95169714
tert-butyl N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 66566102
(4-chloro-1H-pyrrol-2-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535398
tert-butyl N-[[1-[2-[(3-bromobenzoyl)amino]acetyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55821411
tert-butyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553709

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate (CID 55825194) is tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is CC(C)N(CC1CCCN(C(=O)c2cc(Cl)c[nH]2)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
The InChIKey is OEKRBVDDDBOBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN3O3/c1-13(2)23(18(25)26-19(3,4)5)12-14-7-6-8-22(11-14)17(24)16-9-15(20)10-21-16/h9-10,13-14,21H,6-8,11-12H2,1-5H3.
What are the key properties of tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate?
tert-butyl N-[[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate has a molecular weight of 383.92 g/mol, XLogP of 4.17, 4 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-chloro-1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 55825194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).