[(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid

C12H12ClF2NO3 — CID 146223658

IUPAC[(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid
SMILESO=C(O)NC[C@@]1(c2c(F)ccc(Cl)c2F)C[C@H]1CO
InChIInChI=1S/C12H12ClF2NO3/c13-7-1-2-8(14)9(10(7)15)12(3-6(12)4-17)5-16-11(18)19/h1-2,6,16-17H,3-5H2,(H,18,19)/t6-,12-/m0/s1
InChIKeyHMBVBKCBRFGBCM-QTTZVWFDSA-N
MW291.68 g/mol
LogP2.14
Rot. Bonds4

About [(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid

[(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid (PubChem CID 146223658) has the molecular formula C12H12ClF2NO3 and a molecular weight of 291.68 g/mol. Its IUPAC name is [(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid.

Molecular Properties

Compound Name[(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid
PubChem CID146223658
Molecular FormulaC12H12ClF2NO3
Molecular Weight291.68 g/mol
Exact Mass291.05
IUPAC Name[(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid
SMILESO=C(O)NC[C@@]1(c2c(F)ccc(Cl)c2F)C[C@H]1CO
InChIInChI=1S/C12H12ClF2NO3/c13-7-1-2-8(14)9(10(7)15)12(3-6(12)4-17)5-16-11(18)19/h1-2,6,16-17H,3-5H2,(H,18,19)/t6-,12-/m0/s1
InChIKeyHMBVBKCBRFGBCM-QTTZVWFDSA-N
XLogP2.14
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid?
The IUPAC name of [(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid (CID 146223658) is [(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid.
What is the SMILES notation for [(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid?
The canonical SMILES for [(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid is O=C(O)NC[C@@]1(c2c(F)ccc(Cl)c2F)C[C@H]1CO.
What is the InChIKey of [(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid?
The InChIKey is HMBVBKCBRFGBCM-QTTZVWFDSA-N. The full InChI is InChI=1S/C12H12ClF2NO3/c13-7-1-2-8(14)9(10(7)15)12(3-6(12)4-17)5-16-11(18)19/h1-2,6,16-17H,3-5H2,(H,18,19)/t6-,12-/m0/s1.
What are the key properties of [(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid?
[(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid has a molecular weight of 291.68 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-(3-chloro-2,6-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methylcarbamic acid is sourced from PubChem (CID 146223658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).