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

C12H20FNO4 — CID 122672439

IUPAC(1S,3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)O)C[C@H]1F
InChIInChI=1S/C12H20FNO4/c1-12(2,3)18-11(17)14-9-5-4-7(10(15)16)6-8(9)13/h7-9H,4-6H2,1-3H3,(H,14,17)(H,15,16)/t7-,8+,9-/m0/s1
InChIKeyAOLVWWJCRLDSGK-YIZRAAEISA-N
MW261.29 g/mol
LogP2.10
Rot. Bonds2

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

(1S,3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 122672439) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is (1S,3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
PubChem CID122672439
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Name(1S,3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](C(=O)O)C[C@H]1F
InChIInChI=1S/C12H20FNO4/c1-12(2,3)18-11(17)14-9-5-4-7(10(15)16)6-8(9)13/h7-9H,4-6H2,1-3H3,(H,14,17)(H,15,16)/t7-,8+,9-/m0/s1
InChIKeyAOLVWWJCRLDSGK-YIZRAAEISA-N
XLogP2.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-(((Tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
CID 4420316
(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
(1S,2S)-Boc-Achc
CID 6987990
(1R,2R)-2-((Tert-butoxycarbonyl)amino)cyclohexane-1-carboxylic acid
CID 1512488
2-((1s,4s)-4-(((Tert-butoxy)carbonyl)amino)cyclohexyl)acetic acid
CID 11253897
(1R,3S)-3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
CID 16218560
4-Acetamidocyclohexane-1-carboxylic acid
CID 14788214
cis-2-((tert-Butoxycarbonyl)amino)cyclohexanecarboxylic acid
CID 1512487
4-(((Tert-butoxy)carbonyl)amino)cyclohexane-1-carboxylic acid
CID 2755996
3-tert-Butoxycarbonylamino-3-cyclohexyl-propionic acid
CID 17039383
rac-2-((1R,3S)-3-(((tert-butoxy)carbonyl)amino)cyclopentyl)acetic acid
CID 18453432

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 122672439) is (1S,3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4S)-3-fluoro-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)C[C@H]1F.
What is the InChIKey of (1S,3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is AOLVWWJCRLDSGK-YIZRAAEISA-N. The full InChI is InChI=1S/C12H20FNO4/c1-12(2,3)18-11(17)14-9-5-4-7(10(15)16)6-8(9)13/h7-9H,4-6H2,1-3H3,(H,14,17)(H,15,16)/t7-,8+,9-/m0/s1.
What are the key properties of (1S,3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
(1S,3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 261.29 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122672439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).