trans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

C12H19F2NO4 — CID 122672812

IUPACtrans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)O)CC1(F)F
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-8-5-4-7(9(16)17)6-12(8,13)14/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)/t7-,8-/m1/s1
InChIKeyHQQZJDDUQOVLSM-HTQZYQBOSA-N
MW279.28 g/mol
LogP2.40
Rot. Bonds2

About trans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

trans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 122672812) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is trans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
PubChem CID122672812
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Nametrans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)O)CC1(F)F
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-8-5-4-7(9(16)17)6-12(8,13)14/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)/t7-,8-/m1/s1
InChIKeyHQQZJDDUQOVLSM-HTQZYQBOSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-((1s,4s)-4-(((Tert-butoxy)carbonyl)amino)cyclohexyl)acetic acid
CID 11253897
4-(((Tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
CID 2755996
rac-2-((1R,3S)-3-(((tert-butoxy)carbonyl)amino)cyclopentyl)acetic acid
CID 18453432
2-{[(Tert-butoxy)carbonyl]amino}-2-(4,4-difluorocyclohexyl)acetic acid
CID 21016271
rac-2-[(1R,3S)-3-{[(tert-butoxy)carbonyl]amino}cyclohexyl]acetic acid
CID 69909588
4-(((Tert-butoxy)carbonyl)amino)cycloheptane-1-carboxylic acid
CID 138040368
(2S)-2-(((tert-butoxy)carbonyl)amino)-3-(4,4-difluorocyclohexyl)propanoic acid
CID 154704205
9-(((Tert-butoxy)carbonyl)amino)bicyclo(3.3.1)nonane-3-carboxylic acid
CID 54594744
5-(((Tert-butoxy)carbonyl)amino)-4,4-difluorocycloheptane-1-carboxylic acid
CID 138006920
3-{[(Tert-butoxy)carbonyl]amino}-3-(3,3-difluorocyclobutyl)propanoic acid
CID 138987941
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-(4,4-difluorocyclohexyl)propanoic acid
CID 165606424
(1S,3R)-3-{[(tert-butoxy)carbonyl]amino}-4,4-difluorocyclohexane-1-carboxylic acid
CID 167738606

Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 122672812) is trans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)O)CC1(F)F.
What is the InChIKey of trans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is HQQZJDDUQOVLSM-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-8-5-4-7(9(16)17)6-12(8,13)14/h7-8H,4-6H2,1-3H3,(H,15,18)(H,16,17)/t7-,8-/m1/s1.
What are the key properties of trans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
trans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4R)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122672812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).