[(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate

C15H27NO5 — CID 156565796

IUPAC[(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate
SMILESCCC(=O)O[C@@]1(NC(=O)OC(C)(C)C)CCC[C@H](CO)C1
InChIInChI=1S/C15H27NO5/c1-5-12(18)20-15(8-6-7-11(9-15)10-17)16-13(19)21-14(2,3)4/h11,17H,5-10H2,1-4H3,(H,16,19)/t11-,15-/m0/s1
InChIKeyMTFIVQIZGBOXFD-NHYWBVRUSA-N
MW301.38 g/mol
LogP2.34
Rot. Bonds4

About [(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate

[(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate (PubChem CID 156565796) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is [(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate.

Molecular Properties

Compound Name[(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate
PubChem CID156565796
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name[(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate
SMILESCCC(=O)O[C@@]1(NC(=O)OC(C)(C)C)CCC[C@H](CO)C1
InChIInChI=1S/C15H27NO5/c1-5-12(18)20-15(8-6-7-11(9-15)10-17)16-13(19)21-14(2,3)4/h11,17H,5-10H2,1-4H3,(H,16,19)/t11-,15-/m0/s1
InChIKeyMTFIVQIZGBOXFD-NHYWBVRUSA-N
XLogP2.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 134311846
tert-butyl N-[(1R,3R,5S)-3-(hydroxymethyl)-1-bicyclo[3.1.0]hexanyl]carbamate
CID 10036692
trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 101222822
tert-butyl N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]carbamate
CID 83823767
tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate
CID 114314705
3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 165470377
tert-butyl N-(1,2-dimethylcyclopentyl)carbamate
CID 118317015
[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate
CID 57097698
[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctyl] formate
CID 135186594
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
ethyl (2R,3R,5S)-5-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.2]pentane-2-carboxylate
CID 11044328
tert-butyl N-[1-[1-(cyclopropylamino)-1-oxobutan-2-yl]-3-ethylcyclobutyl]carbamate
CID 91256429

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate?
The IUPAC name of [(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate (CID 156565796) is [(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate.
What is the SMILES notation for [(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate?
The canonical SMILES for [(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate is CCC(=O)O[C@@]1(NC(=O)OC(C)(C)C)CCC[C@H](CO)C1.
What is the InChIKey of [(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate?
The InChIKey is MTFIVQIZGBOXFD-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H27NO5/c1-5-12(18)20-15(8-6-7-11(9-15)10-17)16-13(19)21-14(2,3)4/h11,17H,5-10H2,1-4H3,(H,16,19)/t11-,15-/m0/s1.
What are the key properties of [(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate?
[(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate has a molecular weight of 301.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] propanoate is sourced from PubChem (CID 156565796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).