cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

C14H25NO4 — CID 57132586

IUPACcis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(C)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-9-6-7-11(10(8-9)12(16)18-5)15-13(17)19-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,15,17)/t9?,10-,11+/m0/s1
InChIKeyQVXPDSUDEUPQGD-QXXIUIOUSA-N
MW271.36 g/mol
LogP2.49
Rot. Bonds2

About cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (PubChem CID 57132586) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
PubChem CID57132586
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namecis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(C)CC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4/c1-9-6-7-11(10(8-9)12(16)18-5)15-13(17)19-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,15,17)/t9?,10-,11+/m0/s1
InChIKeyQVXPDSUDEUPQGD-QXXIUIOUSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(1R,2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;methyl (1R,2S,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 157480163
tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 147823872
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-methylcyclohexyl]carbamate
CID 154537617
methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
CID 96884692
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1S,2S,4S)-4-hydroxy-2-methylcyclopentyl]carbamate
CID 141291381
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
methyl (1R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 11345843
cis-tert-butyl (1S,2R)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclobutyl]carbamoylamino]cyclobutane-1-carboxylate
CID 11682154
methyl 2-hydroxy-5-methylcyclohexane-1-carboxylate
CID 130126120

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (CID 57132586) is cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is COC(=O)[C@H]1CC(C)CC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The InChIKey is QVXPDSUDEUPQGD-QXXIUIOUSA-N. The full InChI is InChI=1S/C14H25NO4/c1-9-6-7-11(10(8-9)12(16)18-5)15-13(17)19-14(2,3)4/h9-11H,6-8H2,1-5H3,(H,15,17)/t9?,10-,11+/m0/s1.
What are the key properties of cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 57132586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).