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

C16H21ClFNO3 — CID 155382095

IUPACtert-butyl N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]1(c2cc(Cl)ccc2F)C[C@H]1CO
InChIInChI=1S/C16H21ClFNO3/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
InChIKeyFKBGRLWPJZHVOJ-QFYYESIMSA-N
MW329.80 g/mol
LogP3.25
Rot. Bonds4

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

tert-butyl N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate (PubChem CID 155382095) has the molecular formula C16H21ClFNO3 and a molecular weight of 329.80 g/mol. Its IUPAC name is tert-butyl N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
PubChem CID155382095
Molecular FormulaC16H21ClFNO3
Molecular Weight329.80 g/mol
Exact Mass329.12
IUPAC Nametert-butyl N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@]1(c2cc(Cl)ccc2F)C[C@H]1CO
InChIInChI=1S/C16H21ClFNO3/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
InChIKeyFKBGRLWPJZHVOJ-QFYYESIMSA-N
XLogP3.25
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 53.25
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-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate (CID 155382095) is tert-butyl N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@]1(c2cc(Cl)ccc2F)C[C@H]1CO.
What is the InChIKey of tert-butyl N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
The InChIKey is FKBGRLWPJZHVOJ-QFYYESIMSA-N. The full InChI is InChI=1S/C16H21ClFNO3/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-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate?
tert-butyl N-[[(1S,2R)-1-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate has a molecular weight of 329.80 g/mol, XLogP of 3.25, 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-(5-chloro-2-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl]carbamate is sourced from PubChem (CID 155382095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).