(2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C14H22FNO4 — CID 178117542

IUPAC(2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCC(=CF)CC1
InChIInChI=1S/C14H22FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)10-6-4-9(8-15)5-7-10/h8,10-11H,4-7H2,1-3H3,(H,16,19)(H,17,18)/b9-8-/t10?,11-/m0/s1
InChIKeySFUAAYCAEDWFLB-YWZGEQMZSA-N
MW287.33 g/mol
LogP3.01
Rot. Bonds3

About (2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 178117542) has the molecular formula C14H22FNO4 and a molecular weight of 287.33 g/mol. Its IUPAC name is (2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID178117542
Molecular FormulaC14H22FNO4
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name(2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCC(=CF)CC1
InChIInChI=1S/C14H22FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)10-6-4-9(8-15)5-7-10/h8,10-11H,4-7H2,1-3H3,(H,16,19)(H,17,18)/b9-8-/t10?,11-/m0/s1
InChIKeySFUAAYCAEDWFLB-YWZGEQMZSA-N
XLogP3.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

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Related Compounds

(2S)-2-(((tert-butoxy)carbonyl)amino)-3-cyclohexylpropanoic acid
CID 10588189
Boc-DL-Cha-OH
CID 2817530
2-(((Tert-butoxy)carbonyl)amino)-2-cyclohexylacetic acid
CID 3559319
(2R)-2-(((tert-butoxy)carbonyl)amino)-2-cyclohexylacetic acid
CID 7014890
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-cyclohexylpropanoic acid
CID 2755927
N-(tert-Butoxycarbonyl)-L-cyclohexylglycine
CID 7004938
2-(((Tert-butoxy)carbonyl)amino)-2-(3-(trifluoromethyl)cyclohexyl)acetic acid
CID 137698646
2-{[(Tert-butoxy)carbonyl]amino}-2-(4,4-difluorocyclohexyl)acetic acid
CID 21016271
2-(Boc-amino)oct-7-enoic acid
CID 22556529
(2S)-2-(((tert-butoxy)carbonyl)amino)-4-cyclohexylbutanoic acid
CID 22862476
2-([(Tert-butoxy)carbonyl]amino)-2-(4-methylcyclohexyl)acetic acid
CID 64748111
N-Boc-(R)-2-amino-4-cyclohexylbutanoic acid
CID 124604655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 178117542) is (2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCC(=CF)CC1.
What is the InChIKey of (2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is SFUAAYCAEDWFLB-YWZGEQMZSA-N. The full InChI is InChI=1S/C14H22FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)10-6-4-9(8-15)5-7-10/h8,10-11H,4-7H2,1-3H3,(H,16,19)(H,17,18)/b9-8-/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 287.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(fluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 178117542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).