tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate

C22H27N3O3 — CID 102541375

IUPACtert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate
SMILESCC(=O)N1CCCC1c1ccc(N(C(=O)OC(C)(C)C)c2ccccc2)nc1
InChIInChI=1S/C22H27N3O3/c1-16(26)24-14-8-11-19(24)17-12-13-20(23-15-17)25(18-9-6-5-7-10-18)21(27)28-22(2,3)4/h5-7,9-10,12-13,15,19H,8,11,14H2,1-4H3
InChIKeyDBLPFNSCVWPCES-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.84
Rot. Bonds3

About tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate

tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate (PubChem CID 102541375) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate
PubChem CID102541375
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nametert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate
SMILESCC(=O)N1CCCC1c1ccc(N(C(=O)OC(C)(C)C)c2ccccc2)nc1
InChIInChI=1S/C22H27N3O3/c1-16(26)24-14-8-11-19(24)17-12-13-20(23-15-17)25(18-9-6-5-7-10-18)21(27)28-22(2,3)4/h5-7,9-10,12-13,15,19H,8,11,14H2,1-4H3
InChIKeyDBLPFNSCVWPCES-UHFFFAOYSA-N
XLogP4.84
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate?
The IUPAC name of tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate (CID 102541375) is tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate is CC(=O)N1CCCC1c1ccc(N(C(=O)OC(C)(C)C)c2ccccc2)nc1.
What is the InChIKey of tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate?
The InChIKey is DBLPFNSCVWPCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16(26)24-14-8-11-19(24)17-12-13-20(23-15-17)25(18-9-6-5-7-10-18)21(27)28-22(2,3)4/h5-7,9-10,12-13,15,19H,8,11,14H2,1-4H3.
What are the key properties of tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate?
tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate has a molecular weight of 381.48 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(1-acetylpyrrolidin-2-yl)-2-pyridinyl]-N-phenylcarbamate is sourced from PubChem (CID 102541375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).