3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H23F2NO4 — CID 10733518

IUPAC3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C1CCCCC1)C(F)(F)C(=O)O
InChIInChI=1S/C14H23F2NO4/c1-13(2,3)21-12(20)17-10(14(15,16)11(18)19)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyYNLHBGCCVJXJMF-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.18
Rot. Bonds4

About 3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 10733518) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is 3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID10733518
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Name3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(C1CCCCC1)C(F)(F)C(=O)O
InChIInChI=1S/C14H23F2NO4/c1-13(2,3)21-12(20)17-10(14(15,16)11(18)19)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyYNLHBGCCVJXJMF-UHFFFAOYSA-N
XLogP3.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(((Tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
CID 4420316
(1r,4r)-4-((((Tert-butoxy)carbonyl)amino)methyl)cyclohexane-1-carboxylic acid
CID 736918
(2S)-2-(((tert-butoxy)carbonyl)amino)-3-cyclohexylpropanoic acid
CID 10588189
(1S,2R)-2-(((tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
CID 1512489
(1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
CID 2755995
Boc-DL-Cha-OH
CID 2817530
2-(((Tert-butoxy)carbonyl)amino)-2-cyclohexylacetic acid
CID 3559319
(1S,2S)-Boc-Achc
CID 6987990
(2R)-2-(((tert-butoxy)carbonyl)amino)-2-cyclohexylacetic acid
CID 7014890
(3R,4S)-3-(((tert-butoxy)carbonyl)amino)-4-methylhexanoic acid
CID 11096867
(1R,3R)-3-(((tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
CID 24720881
(1R,2R)-2-((Tert-butoxycarbonyl)amino)cyclohexane-1-carboxylic acid
CID 1512488

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 10733518) is 3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(C1CCCCC1)C(F)(F)C(=O)O.
What is the InChIKey of 3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is YNLHBGCCVJXJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-13(2,3)21-12(20)17-10(14(15,16)11(18)19)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 307.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 10733518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).