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

C16H21F2NO3 — CID 139293273

IUPACtert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]1(c2cc(F)ccc2F)C[C@H]1CO
InChIInChI=1S/C16H21F2NO3/c1-15(2,3)22-14(21)19-9-16(7-10(16)8-20)12-6-11(17)4-5-13(12)18/h4-6,10,20H,7-9H2,1-3H3,(H,19,21)/t10-,16-/m0/s1
InChIKeyMDZOJWASWUQQRZ-QFYYESIMSA-N
MW313.34 g/mol
LogP2.74
Rot. Bonds4

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

tert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate (PubChem CID 139293273) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
PubChem CID139293273
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Nametert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]1(c2cc(F)ccc2F)C[C@H]1CO
InChIInChI=1S/C16H21F2NO3/c1-15(2,3)22-14(21)19-9-16(7-10(16)8-20)12-6-11(17)4-5-13(12)18/h4-6,10,20H,7-9H2,1-3H3,(H,19,21)/t10-,16-/m0/s1
InChIKeyMDZOJWASWUQQRZ-QFYYESIMSA-N
XLogP2.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate (CID 139293273) is tert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@]1(c2cc(F)ccc2F)C[C@H]1CO.
What is the InChIKey of tert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The InChIKey is MDZOJWASWUQQRZ-QFYYESIMSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-15(2,3)22-14(21)19-9-16(7-10(16)8-20)12-6-11(17)4-5-13(12)18/h4-6,10,20H,7-9H2,1-3H3,(H,19,21)/t10-,16-/m0/s1.
What are the key properties of tert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
tert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate has a molecular weight of 313.34 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1S,2R)-1-(2,5-difluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate is sourced from PubChem (CID 139293273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).