[5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid

C12H13ClN2O3 — CID 68995698

IUPAC[5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cc(Cl)ccc1N1CCCC1=O
InChIInChI=1S/C12H13ClN2O3/c13-9-3-4-10(15-5-1-2-11(15)16)8(6-9)7-14-12(17)18/h3-4,6,14H,1-2,5,7H2,(H,17,18)
InChIKeyVZFBPNRBSXTLNW-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.23
Rot. Bonds3

About [5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid

[5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid (PubChem CID 68995698) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is [5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid
PubChem CID68995698
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name[5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cc(Cl)ccc1N1CCCC1=O
InChIInChI=1S/C12H13ClN2O3/c13-9-3-4-10(15-5-1-2-11(15)16)8(6-9)7-14-12(17)18/h3-4,6,14H,1-2,5,7H2,(H,17,18)
InChIKeyVZFBPNRBSXTLNW-UHFFFAOYSA-N
XLogP2.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid?
The IUPAC name of [5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid (CID 68995698) is [5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid.
What is the SMILES notation for [5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid?
The canonical SMILES for [5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid is O=C(O)NCc1cc(Cl)ccc1N1CCCC1=O.
What is the InChIKey of [5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid?
The InChIKey is VZFBPNRBSXTLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c13-9-3-4-10(15-5-1-2-11(15)16)8(6-9)7-14-12(17)18/h3-4,6,14H,1-2,5,7H2,(H,17,18).
What are the key properties of [5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid?
[5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid has a molecular weight of 268.70 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(2-oxopyrrolidin-1-yl)phenyl]methylcarbamic acid is sourced from PubChem (CID 68995698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).