2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid

C16H20N2O5 — CID 141439707

IUPAC2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid
SMILESCOc1ccc(C(=O)[C@@H]2CCC(=O)N2CCNC(=O)O)c(C)c1
InChIInChI=1S/C16H20N2O5/c1-10-9-11(23-2)3-4-12(10)15(20)13-5-6-14(19)18(13)8-7-17-16(21)22/h3-4,9,13,17H,5-8H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyICIRQNASQDEDMX-ZDUSSCGKSA-N
MW320.35 g/mol
LogP1.44
Rot. Bonds6

About 2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid

2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid (PubChem CID 141439707) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid
PubChem CID141439707
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid
SMILESCOc1ccc(C(=O)[C@@H]2CCC(=O)N2CCNC(=O)O)c(C)c1
InChIInChI=1S/C16H20N2O5/c1-10-9-11(23-2)3-4-12(10)15(20)13-5-6-14(19)18(13)8-7-17-16(21)22/h3-4,9,13,17H,5-8H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyICIRQNASQDEDMX-ZDUSSCGKSA-N
XLogP1.44
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid?
The IUPAC name of 2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid (CID 141439707) is 2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid?
The canonical SMILES for 2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid is COc1ccc(C(=O)[C@@H]2CCC(=O)N2CCNC(=O)O)c(C)c1.
What is the InChIKey of 2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid?
The InChIKey is ICIRQNASQDEDMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10-9-11(23-2)3-4-12(10)15(20)13-5-6-14(19)18(13)8-7-17-16(21)22/h3-4,9,13,17H,5-8H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of 2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid?
2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid has a molecular weight of 320.35 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-methoxy-2-methylbenzoyl)-5-oxopyrrolidin-1-yl]ethylcarbamic acid is sourced from PubChem (CID 141439707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).