tert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate

C18H24N2O3 — CID 168683912

IUPACtert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate
SMILESC=CC1CC(=O)N(Cc2cccc(NC(=O)OC(C)(C)C)c2)C1
InChIInChI=1S/C18H24N2O3/c1-5-13-10-16(21)20(11-13)12-14-7-6-8-15(9-14)19-17(22)23-18(2,3)4/h5-9,13H,1,10-12H2,2-4H3,(H,19,22)
InChIKeyOUWXXBFOULXKNP-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate

tert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate (PubChem CID 168683912) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate
PubChem CID168683912
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate
SMILESC=CC1CC(=O)N(Cc2cccc(NC(=O)OC(C)(C)C)c2)C1
InChIInChI=1S/C18H24N2O3/c1-5-13-10-16(21)20(11-13)12-14-7-6-8-15(9-14)19-17(22)23-18(2,3)4/h5-9,13H,1,10-12H2,2-4H3,(H,19,22)
InChIKeyOUWXXBFOULXKNP-UHFFFAOYSA-N
XLogP3.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 65142881
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CID 108917137
tert-butyl N-[3-(2-oxobutyl)phenyl]carbamate
CID 158977134
tert-butyl N-[4-[[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]methyl]phenyl]carbamate
CID 168675104
S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666266
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[3-(3,3-dimethylbutyl)phenyl]carbamate
CID 139689119
tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669594
tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506919
tert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate
CID 168701818
tert-butyl N-[3-[2-[(2R)-oxiran-2-yl]ethyl]phenyl]carbamate
CID 91307335
potassium trifluoro-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]boranuide
CID 171374143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate (CID 168683912) is tert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate is C=CC1CC(=O)N(Cc2cccc(NC(=O)OC(C)(C)C)c2)C1.
What is the InChIKey of tert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate?
The InChIKey is OUWXXBFOULXKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-5-13-10-16(21)20(11-13)12-14-7-6-8-15(9-14)19-17(22)23-18(2,3)4/h5-9,13H,1,10-12H2,2-4H3,(H,19,22).
What are the key properties of tert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate?
tert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate has a molecular weight of 316.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-ethenyl-2-oxopyrrolidin-1-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 168683912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).