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

C17H24N2O4 — CID 168701818

IUPACtert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OC(C)(C)C)cc1CN1CC(O)CC1=O
InChIInChI=1S/C17H24N2O4/c1-11-5-6-13(18-16(22)23-17(2,3)4)7-12(11)9-19-10-14(20)8-15(19)21/h5-7,14,20H,8-10H2,1-4H3,(H,18,22)
InChIKeyKNLKLTRVOPZKDY-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.44
Rot. Bonds3

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

tert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate (PubChem CID 168701818) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate
PubChem CID168701818
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nametert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate
SMILESCc1ccc(NC(=O)OC(C)(C)C)cc1CN1CC(O)CC1=O
InChIInChI=1S/C17H24N2O4/c1-11-5-6-13(18-16(22)23-17(2,3)4)7-12(11)9-19-10-14(20)8-15(19)21/h5-7,14,20H,8-10H2,1-4H3,(H,18,22)
InChIKeyKNLKLTRVOPZKDY-UHFFFAOYSA-N
XLogP2.44
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate (CID 168701818) is tert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate is Cc1ccc(NC(=O)OC(C)(C)C)cc1CN1CC(O)CC1=O.
What is the InChIKey of tert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate?
The InChIKey is KNLKLTRVOPZKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11-5-6-13(18-16(22)23-17(2,3)4)7-12(11)9-19-10-14(20)8-15(19)21/h5-7,14,20H,8-10H2,1-4H3,(H,18,22).
What are the key properties of tert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate?
tert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate has a molecular weight of 320.39 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-hydroxy-2-oxopyrrolidin-1-yl)methyl]-4-methylphenyl]carbamate is sourced from PubChem (CID 168701818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).