tert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate

C20H28N2O4 — CID 163802943

IUPACtert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate
SMILESCOc1ccc(C2(N3CC(C)(NC(=O)OC(C)(C)C)CC3=O)CC2)cc1
InChIInChI=1S/C20H28N2O4/c1-18(2,3)26-17(24)21-19(4)12-16(23)22(13-19)20(10-11-20)14-6-8-15(25-5)9-7-14/h6-9H,10-13H2,1-5H3,(H,21,24)
InChIKeyNGOMMZKFDWCNPS-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.20
Rot. Bonds4

About tert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 163802943) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate
PubChem CID163802943
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nametert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate
SMILESCOc1ccc(C2(N3CC(C)(NC(=O)OC(C)(C)C)CC3=O)CC2)cc1
InChIInChI=1S/C20H28N2O4/c1-18(2,3)26-17(24)21-19(4)12-16(23)22(13-19)20(10-11-20)14-6-8-15(25-5)9-7-14/h6-9H,10-13H2,1-5H3,(H,21,24)
InChIKeyNGOMMZKFDWCNPS-UHFFFAOYSA-N
XLogP3.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate (CID 163802943) is tert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate is COc1ccc(C2(N3CC(C)(NC(=O)OC(C)(C)C)CC3=O)CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is NGOMMZKFDWCNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-18(2,3)26-17(24)21-19(4)12-16(23)22(13-19)20(10-11-20)14-6-8-15(25-5)9-7-14/h6-9H,10-13H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 360.45 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(4-methoxyphenyl)cyclopropyl]-3-methyl-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 163802943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).