ethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate

C14H17F2NO3 — CID 142603093

IUPACethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
SMILESCCOC(=O)NC[C@@]1(c2cc(F)ccc2F)C[C@H]1CO
InChIInChI=1S/C14H17F2NO3/c1-2-20-13(19)17-8-14(6-9(14)7-18)11-5-10(15)3-4-12(11)16/h3-5,9,18H,2,6-8H2,1H3,(H,17,19)/t9-,14-/m0/s1
InChIKeyKYJWJFOZFFJFTA-XPTSAGLGSA-N
MW285.29 g/mol
LogP1.96
Rot. Bonds5

About ethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate

ethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate (PubChem CID 142603093) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is ethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
PubChem CID142603093
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Nameethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
SMILESCCOC(=O)NC[C@@]1(c2cc(F)ccc2F)C[C@H]1CO
InChIInChI=1S/C14H17F2NO3/c1-2-20-13(19)17-8-14(6-9(14)7-18)11-5-10(15)3-4-12(11)16/h3-5,9,18H,2,6-8H2,1H3,(H,17,19)/t9-,14-/m0/s1
InChIKeyKYJWJFOZFFJFTA-XPTSAGLGSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The IUPAC name of ethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate (CID 142603093) is ethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The canonical SMILES for ethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate is CCOC(=O)NC[C@@]1(c2cc(F)ccc2F)C[C@H]1CO.
What is the InChIKey of ethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The InChIKey is KYJWJFOZFFJFTA-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-2-20-13(19)17-8-14(6-9(14)7-18)11-5-10(15)3-4-12(11)16/h3-5,9,18H,2,6-8H2,1H3,(H,17,19)/t9-,14-/m0/s1.
What are the key properties of ethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
ethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate has a molecular weight of 285.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate is sourced from PubChem (CID 142603093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).