cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

C14H23NO6 — CID 66679596

IUPACcis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)[C@]1(C(=O)O)CCCC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-13(2,3)21-12(19)15-9-7-5-6-8-14(9,10(16)17)11(18)20-4/h9H,5-8H2,1-4H3,(H,15,19)(H,16,17)/t9-,14-/m1/s1
InChIKeyOGQXPGDDVOHTKZ-YMTOWFKASA-N
MW301.34 g/mol
LogP1.70
Rot. Bonds3

About cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid

cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (PubChem CID 66679596) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
PubChem CID66679596
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Namecis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)[C@]1(C(=O)O)CCCC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-13(2,3)21-12(19)15-9-7-5-6-8-14(9,10(16)17)11(18)20-4/h9H,5-8H2,1-4H3,(H,15,19)(H,16,17)/t9-,14-/m1/s1
InChIKeyOGQXPGDDVOHTKZ-YMTOWFKASA-N
XLogP1.70
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 124575960
tert-butyl N-(2,2-difluorocyclohexyl)carbamate
CID 70317429
tert-butyl N-(2,2-difluorocyclopentyl)carbamate
CID 66792233
tert-butyl N-[(2S)-spiro[2.4]heptan-2-yl]carbamate
CID 98042480
tert-butyl N-(2-acetyl-2-methylcyclopentyl)carbamate
CID 165465207
tert-butyl N-spiro[2.5]octan-2-ylcarbamate
CID 86276839
tert-butyl N-(8-azaspiro[4.5]decan-4-yl)carbamate
CID 127264221
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid
CID 67252878
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
trans-(1S,2R)-2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1-carboxylic acid
CID 54758925

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid (CID 66679596) is cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is COC(=O)[C@]1(C(=O)O)CCCC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
The InChIKey is OGQXPGDDVOHTKZ-YMTOWFKASA-N. The full InChI is InChI=1S/C14H23NO6/c1-13(2,3)21-12(19)15-9-7-5-6-8-14(9,10(16)17)11(18)20-4/h9H,5-8H2,1-4H3,(H,15,19)(H,16,17)/t9-,14-/m1/s1.
What are the key properties of cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid?
cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-1-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66679596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).