[(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate

C14H27NO6S — CID 86717515

IUPAC[(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
SMILESCO[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CC[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C14H27NO6S/c1-14(2,3)21-13(16)15-11-7-6-10(12(8-11)19-4)9-20-22(5,17)18/h10-12H,6-9H2,1-5H3,(H,15,16)/t10-,11+,12+/m1/s1
InChIKeyKQEIGEVZKFVAON-WOPDTQHZSA-N
MW337.44 g/mol
LogP1.67
Rot. Bonds5

About [(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate

[(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate (PubChem CID 86717515) has the molecular formula C14H27NO6S and a molecular weight of 337.44 g/mol. Its IUPAC name is [(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
PubChem CID86717515
Molecular FormulaC14H27NO6S
Molecular Weight337.44 g/mol
Exact Mass337.16
IUPAC Name[(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate
SMILESCO[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CC[C@@H]1COS(C)(=O)=O
InChIInChI=1S/C14H27NO6S/c1-14(2,3)21-13(16)15-11-7-6-10(12(8-11)19-4)9-20-22(5,17)18/h10-12H,6-9H2,1-5H3,(H,15,16)/t10-,11+,12+/m1/s1
InChIKeyKQEIGEVZKFVAON-WOPDTQHZSA-N
XLogP1.67
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate with MolForge

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Related Compounds

2-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]ethyl methanesulfonate
CID 18453433
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxolan-3-yl]methyl methanesulfonate
CID 130435677
tert-butyl N-[(3S)-6-(hydroxymethyl)oxan-3-yl]carbamate;[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl methanesulfonate
CID 162042345
tert-butyl N-[(1R,3R,4S)-4-amino-3-(methoxymethyl)cyclohexyl]carbamate
CID 68765639
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23397565
tert-butyl N-[3-(methoxyamino)cyclopentyl]carbamate
CID 82706407
2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]amino]acetic acid
CID 79461532
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
[(1R,3R)-3-aminocyclopentyl] methanesulfonate;[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] methanesulfonate
CID 160547885
tert-butyl N-[3-(cycloheptylamino)cyclopentyl]carbamate
CID 79461407

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate?
The IUPAC name of [(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate (CID 86717515) is [(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate.
What is the SMILES notation for [(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate?
The canonical SMILES for [(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate is CO[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CC[C@@H]1COS(C)(=O)=O.
What is the InChIKey of [(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate?
The InChIKey is KQEIGEVZKFVAON-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H27NO6S/c1-14(2,3)21-13(16)15-11-7-6-10(12(8-11)19-4)9-20-22(5,17)18/h10-12H,6-9H2,1-5H3,(H,15,16)/t10-,11+,12+/m1/s1.
What are the key properties of [(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate?
[(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate has a molecular weight of 337.44 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methyl methanesulfonate is sourced from PubChem (CID 86717515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).