tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate

C23H30N4O3 — CID 142913174

IUPACtert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCc1ccc(-c2ncccn2)cc1)C(=O)N1CCCC1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)26-19(21(28)27-15-4-5-16-27)12-9-17-7-10-18(11-8-17)20-24-13-6-14-25-20/h6-8,10-11,13-14,19H,4-5,9,12,15-16H2,1-3H3,(H,26,29)
InChIKeyPHHMPUSNDXWZBE-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.59
Rot. Bonds6

About tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate

tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate (PubChem CID 142913174) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate
PubChem CID142913174
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Nametert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCc1ccc(-c2ncccn2)cc1)C(=O)N1CCCC1
InChIInChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)26-19(21(28)27-15-4-5-16-27)12-9-17-7-10-18(11-8-17)20-24-13-6-14-25-20/h6-8,10-11,13-14,19H,4-5,9,12,15-16H2,1-3H3,(H,26,29)
InChIKeyPHHMPUSNDXWZBE-UHFFFAOYSA-N
XLogP3.59
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate (CID 142913174) is tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCc1ccc(-c2ncccn2)cc1)C(=O)N1CCCC1.
What is the InChIKey of tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate?
The InChIKey is PHHMPUSNDXWZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-23(2,3)30-22(29)26-19(21(28)27-15-4-5-16-27)12-9-17-7-10-18(11-8-17)20-24-13-6-14-25-20/h6-8,10-11,13-14,19H,4-5,9,12,15-16H2,1-3H3,(H,26,29).
What are the key properties of tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate?
tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate has a molecular weight of 410.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-4-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylbutan-2-yl]carbamate is sourced from PubChem (CID 142913174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).