[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate

C14H25NO5 — CID 175294543

IUPAC[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate
SMILESCCC(=O)OC1CCC(O)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO5/c1-5-12(17)19-9-6-7-11(16)10(8-9)15-13(18)20-14(2,3)4/h9-11,16H,5-8H2,1-4H3,(H,15,18)
InChIKeyJRTVZZMVPDGAGS-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.75
Rot. Bonds3

About [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate

[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate (PubChem CID 175294543) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate.

Molecular Properties

Compound Name[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate
PubChem CID175294543
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate
SMILESCCC(=O)OC1CCC(O)C(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO5/c1-5-12(17)19-9-6-7-11(16)10(8-9)15-13(18)20-14(2,3)4/h9-11,16H,5-8H2,1-4H3,(H,15,18)
InChIKeyJRTVZZMVPDGAGS-UHFFFAOYSA-N
XLogP1.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate with MolForge

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Related Compounds

trans-(3S,4S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 70039647
tert-butyl N-[(1R,2S,5R)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl]carbamate
CID 124648941
cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
tert-butyl N-[(1S,2R,5R)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl]carbamate
CID 124705769
tert-butyl N-[(1R,2R,4S)-4-(aminomethyl)-2-hydroxycyclopentyl]carbamate
CID 139026814
tert-butyl N-[(1S)-2-hydroxycyclopentyl]carbamate
CID 58845331
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(1S,2R)-2-hydroxycyclopentyl]carbamate
CID 51416200
tert-butyl N-[(1S,2S,4S)-2-hydroxy-4-(trifluoromethoxy)cyclopentyl]carbamate
CID 169260941
CID 161222472
CID 161222472
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate?
The IUPAC name of [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate (CID 175294543) is [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate.
What is the SMILES notation for [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate?
The canonical SMILES for [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate is CCC(=O)OC1CCC(O)C(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate?
The InChIKey is JRTVZZMVPDGAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5/c1-5-12(17)19-9-6-7-11(16)10(8-9)15-13(18)20-14(2,3)4/h9-11,16H,5-8H2,1-4H3,(H,15,18).
What are the key properties of [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate?
[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate has a molecular weight of 287.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate is sourced from PubChem (CID 175294543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).