ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

C14H25NO6 — CID 102420535

IUPACethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](O)[C@H](O)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-5-20-12(18)8-6-10(16)11(17)7-9(8)15-13(19)21-14(2,3)4/h8-11,16-17H,5-7H2,1-4H3,(H,15,19)/t8-,9+,10-,11+/m0/s1
InChIKeyYJJIYMOAOYTXGI-ZRUFSTJUSA-N
MW303.36 g/mol
LogP0.57
Rot. Bonds3

About ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate

ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (PubChem CID 102420535) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
PubChem CID102420535
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Nameethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](O)[C@H](O)C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO6/c1-5-20-12(18)8-6-10(16)11(17)7-9(8)15-13(19)21-14(2,3)4/h8-11,16-17H,5-7H2,1-4H3,(H,15,19)/t8-,9+,10-,11+/m0/s1
InChIKeyYJJIYMOAOYTXGI-ZRUFSTJUSA-N
XLogP0.57
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
ethyl (1S,2S,3S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopentane-1-carboxylate
CID 134837030
ethyl (1R,2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopentane-1-carboxylate
CID 134837198
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate
CID 102548857
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
ethyl (2R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]thiolane-2-carboxylate
CID 69237821
ethyl (1S,2S,5S)-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 56590360
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
ethyl (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylate
CID 102420537
ethyl (1S,2R,3R,4R)-4-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 23658907
cis-ethyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trideuteriomethoxy)cyclopentane-1-carboxylate
CID 170581018

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate (CID 102420535) is ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is CCOC(=O)[C@H]1C[C@H](O)[C@H](O)C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
The InChIKey is YJJIYMOAOYTXGI-ZRUFSTJUSA-N. The full InChI is InChI=1S/C14H25NO6/c1-5-20-12(18)8-6-10(16)11(17)7-9(8)15-13(19)21-14(2,3)4/h8-11,16-17H,5-7H2,1-4H3,(H,15,19)/t8-,9+,10-,11+/m0/s1.
What are the key properties of ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate?
ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 102420535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).