2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid

C16H19F2NO4 — CID 66926920

IUPAC2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid
SMILESO=C(O)CC1(NC(=O)OCc2ccccc2)CCC(F)(F)CC1
InChIInChI=1S/C16H19F2NO4/c17-16(18)8-6-15(7-9-16,10-13(20)21)19-14(22)23-11-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,19,22)(H,20,21)
InChIKeyYAUJFUMZASKRTQ-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.34
Rot. Bonds5

About 2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid

2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid (PubChem CID 66926920) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is 2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid
PubChem CID66926920
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid
SMILESO=C(O)CC1(NC(=O)OCc2ccccc2)CCC(F)(F)CC1
InChIInChI=1S/C16H19F2NO4/c17-16(18)8-6-15(7-9-16,10-13(20)21)19-14(22)23-11-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,19,22)(H,20,21)
InChIKeyYAUJFUMZASKRTQ-UHFFFAOYSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid
CID 16218812
Cbz-trans-4-(aminomethyl)cyclohexanecarboxylic acid
CID 3723035
3-{[(Benzyloxy)carbonyl]amino}-3-phenylpropanoic acid
CID 304273
(2R)-{[(Benzyloxy)carbonyl]amino}(cyclohexyl)acetic acid
CID 14510026
Z-1,4-cis-Acha-OH
CID 51341838
(S)-3-Benzyloxycarbonylamino-4-oxo-9-phenyl-nonanoic acid
CID 23645960
3-Benzyloxycarbonylamino-4-oxo-9-phenyl-nonanoic acid
CID 44379693
3-{[(Benzyloxy)carbonyl]amino}-4,4,4-trifluorobutanoicacid
CID 11449176
methyl (3S)-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11727164
methyl (3S)-2,2-difluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 134835435
methyl (3S)-2-fluoro-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 134835522
benzyl N-[(3R)-3-benzoyl-4,4,4-trifluoro-2-methylbutan-2-yl]carbamate
CID 166444744

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid?
The IUPAC name of 2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid (CID 66926920) is 2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid is O=C(O)CC1(NC(=O)OCc2ccccc2)CCC(F)(F)CC1.
What is the InChIKey of 2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid?
The InChIKey is YAUJFUMZASKRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c17-16(18)8-6-15(7-9-16,10-13(20)21)19-14(22)23-11-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,19,22)(H,20,21).
What are the key properties of 2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid?
2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid has a molecular weight of 327.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl]acetic acid is sourced from PubChem (CID 66926920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).