tert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate

C15H22ClN3O3 — CID 71977479

IUPACtert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(C(=O)c2cc(Cl)c[nH]2)C1
InChIInChI=1S/C15H22ClN3O3/c1-15(2,3)22-14(21)18(4)11-5-6-19(9-11)13(20)12-7-10(16)8-17-12/h7-8,11,17H,5-6,9H2,1-4H3
InChIKeyHKABKJVOSQHKCB-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 71977479) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID71977479
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Nametert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCN(C(=O)c2cc(Cl)c[nH]2)C1
InChIInChI=1S/C15H22ClN3O3/c1-15(2,3)22-14(21)18(4)11-5-6-19(9-11)13(20)12-7-10(16)8-17-12/h7-8,11,17H,5-6,9H2,1-4H3
InChIKeyHKABKJVOSQHKCB-UHFFFAOYSA-N
XLogP2.75
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 71977479) is tert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(C(=O)c2cc(Cl)c[nH]2)C1.
What is the InChIKey of tert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is HKABKJVOSQHKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-15(2,3)22-14(21)18(4)11-5-6-19(9-11)13(20)12-7-10(16)8-17-12/h7-8,11,17H,5-6,9H2,1-4H3.
What are the key properties of tert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-(4-chloro-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 327.81 g/mol, XLogP of 2.75, 2 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)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 71977479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).