tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate

C10H17F2NO3 — CID 170585101

IUPACtert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)C1CC1(F)F
InChIInChI=1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-7(5-14)6-4-10(6,11)12/h6-7,14H,4-5H2,1-3H3,(H,13,15)/t6?,7-/m1/s1
InChIKeyWMFYJDHTBOXXRR-COBSHVIPSA-N
MW237.25 g/mol
LogP1.53
Rot. Bonds3

About tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate

tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate (PubChem CID 170585101) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate
PubChem CID170585101
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Nametert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)C1CC1(F)F
InChIInChI=1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-7(5-14)6-4-10(6,11)12/h6-7,14H,4-5H2,1-3H3,(H,13,15)/t6?,7-/m1/s1
InChIKeyWMFYJDHTBOXXRR-COBSHVIPSA-N
XLogP1.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
CID 131744619
tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
tert-butyl N-[1-(azetidin-3-yl)-2-hydroxyethyl]carbamate
CID 135392522
tert-butyl N-[(1S)-2,2-difluorocyclopropyl]carbamate
CID 52908307
(2S)-2-(3,3-difluorocyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 129497624
tert-butyl N-[(1S)-2-hydroxy-1-[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]ethyl]carbamate
CID 102114974
methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate
CID 142441432
methyl (1S,2S,3R)-2-[(1S)-2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-methylcyclopropane-1-carboxylate
CID 11043943
tert-butyl N-[(2S)-1-cyclobutyl-3-hydroxypropan-2-yl]carbamate
CID 51669789
tert-butyl N-[(2S)-1-cyclopentyl-3-hydroxypropan-2-yl]carbamate
CID 59383028
tert-butyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 5067288
tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate
CID 24729723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate (CID 170585101) is tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)C1CC1(F)F.
What is the InChIKey of tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate?
The InChIKey is WMFYJDHTBOXXRR-COBSHVIPSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-9(2,3)16-8(15)13-7(5-14)6-4-10(6,11)12/h6-7,14H,4-5H2,1-3H3,(H,13,15)/t6?,7-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate has a molecular weight of 237.25 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(2,2-difluorocyclopropyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 170585101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).