[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid

C12H13ClFNO3 — CID 155368738

IUPAC[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid
SMILESO=C(O)NC[C@@]1(c2cc(Cl)ccc2F)C[C@H]1CO
InChIInChI=1S/C12H13ClFNO3/c13-8-1-2-10(14)9(3-8)12(4-7(12)5-16)6-15-11(17)18/h1-3,7,15-16H,4-6H2,(H,17,18)/t7-,12-/m0/s1
InChIKeyWESRYUQRLWKOKL-MADCSZMMSA-N
MW273.69 g/mol
LogP2.00
Rot. Bonds4

About [(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid

[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid (PubChem CID 155368738) has the molecular formula C12H13ClFNO3 and a molecular weight of 273.69 g/mol. Its IUPAC name is [(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid.

Molecular Properties

Compound Name[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid
PubChem CID155368738
Molecular FormulaC12H13ClFNO3
Molecular Weight273.69 g/mol
Exact Mass273.06
IUPAC Name[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid
SMILESO=C(O)NC[C@@]1(c2cc(Cl)ccc2F)C[C@H]1CO
InChIInChI=1S/C12H13ClFNO3/c13-8-1-2-10(14)9(3-8)12(4-7(12)5-16)6-15-11(17)18/h1-3,7,15-16H,4-6H2,(H,17,18)/t7-,12-/m0/s1
InChIKeyWESRYUQRLWKOKL-MADCSZMMSA-N
XLogP2.00
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.69
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid?
The IUPAC name of [(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid (CID 155368738) is [(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid.
What is the SMILES notation for [(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid?
The canonical SMILES for [(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid is O=C(O)NC[C@@]1(c2cc(Cl)ccc2F)C[C@H]1CO.
What is the InChIKey of [(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid?
The InChIKey is WESRYUQRLWKOKL-MADCSZMMSA-N. The full InChI is InChI=1S/C12H13ClFNO3/c13-8-1-2-10(14)9(3-8)12(4-7(12)5-16)6-15-11(17)18/h1-3,7,15-16H,4-6H2,(H,17,18)/t7-,12-/m0/s1.
What are the key properties of [(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid?
[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid has a molecular weight of 273.69 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid is sourced from PubChem (CID 155368738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).