tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate

C14H25F2NO3 — CID 59383050

IUPACtert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)CC1CCC(F)(F)CC1
InChIInChI=1S/C14H25F2NO3/c1-13(2,3)20-12(19)17-11(9-18)8-10-4-6-14(15,16)7-5-10/h10-11,18H,4-9H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyCJTUCAWVORDAPO-NSHDSACASA-N
MW293.35 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate (PubChem CID 59383050) has the molecular formula C14H25F2NO3 and a molecular weight of 293.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate
PubChem CID59383050
Molecular FormulaC14H25F2NO3
Molecular Weight293.35 g/mol
Exact Mass293.18
IUPAC Nametert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)CC1CCC(F)(F)CC1
InChIInChI=1S/C14H25F2NO3/c1-13(2,3)20-12(19)17-11(9-18)8-10-4-6-14(15,16)7-5-10/h10-11,18H,4-9H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyCJTUCAWVORDAPO-NSHDSACASA-N
XLogP3.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate (CID 59383050) is tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)CC1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate?
The InChIKey is CJTUCAWVORDAPO-NSHDSACASA-N. The full InChI is InChI=1S/C14H25F2NO3/c1-13(2,3)20-12(19)17-11(9-18)8-10-4-6-14(15,16)7-5-10/h10-11,18H,4-9H2,1-3H3,(H,17,19)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate has a molecular weight of 293.35 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 59383050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).