(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H16F2NO4- — CID 7015491

IUPAC(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)[O-])c1c(F)cccc1F
InChIInChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-10(7-11(18)19)12-8(15)5-4-6-9(12)16/h4-6,10H,7H2,1-3H3,(H,17,20)(H,18,19)/p-1/t10-/m1/s1
InChIKeyAFUJKHSGLCDYPL-SNVBAGLBSA-M
MW300.28 g/mol
LogP1.67
Rot. Bonds4

About (3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 7015491) has the molecular formula C14H16F2NO4- and a molecular weight of 300.28 g/mol. Its IUPAC name is (3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID7015491
Molecular FormulaC14H16F2NO4-
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](CC(=O)[O-])c1c(F)cccc1F
InChIInChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-10(7-11(18)19)12-8(15)5-4-6-9(12)16/h4-6,10H,7H2,1-3H3,(H,17,20)(H,18,19)/p-1/t10-/m1/s1
InChIKeyAFUJKHSGLCDYPL-SNVBAGLBSA-M
XLogP1.67
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256
(3S)-3-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010245
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
tert-butyl N-[1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate
CID 122151555
(3R)-3-(2,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7023305
tert-butyl N-[(1R)-1-(2,6-difluorophenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoethyl]carbamate
CID 125144180
(2S)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7020831
(3S)-3-(2,6-dimethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 115491993
tert-butyl N-[1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 155887563
tert-butyl N-[(1S)-1-(2-bromo-6-fluorophenyl)ethyl]carbamate
CID 162342858
(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7022531

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 7015491) is (3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@H](CC(=O)[O-])c1c(F)cccc1F.
What is the InChIKey of (3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is AFUJKHSGLCDYPL-SNVBAGLBSA-M. The full InChI is InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-10(7-11(18)19)12-8(15)5-4-6-9(12)16/h4-6,10H,7H2,1-3H3,(H,17,20)(H,18,19)/p-1/t10-/m1/s1.
What are the key properties of (3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 300.28 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,6-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 7015491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).