ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate

C17H31NO4 — CID 169159887

IUPACethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate
SMILESCCOC(=O)C[C@H](C)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31NO4/c1-6-21-15(19)11-12(2)13-7-9-14(10-8-13)18-16(20)22-17(3,4)5/h12-14H,6-11H2,1-5H3,(H,18,20)/t12-,13?,14?/m0/s1
InChIKeyXTXBCJIKABDHSV-HSBZDZAISA-N
MW313.44 g/mol
LogP3.66
Rot. Bonds5

About ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate

ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate (PubChem CID 169159887) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate
PubChem CID169159887
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Nameethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate
SMILESCCOC(=O)C[C@H](C)C1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31NO4/c1-6-21-15(19)11-12(2)13-7-9-14(10-8-13)18-16(20)22-17(3,4)5/h12-14H,6-11H2,1-5H3,(H,18,20)/t12-,13?,14?/m0/s1
InChIKeyXTXBCJIKABDHSV-HSBZDZAISA-N
XLogP3.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate with MolForge

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Related Compounds

ethyl 3-cyclopropylbutanoate
CID 47078610
tert-butyl N-[4-(1,3-dihydroxypropan-2-yl)cyclohexyl]carbamate
CID 176824150
tert-butyl N-[4-(1-cyclopropylpropylamino)cyclohexyl]carbamate
CID 103785661
tert-butyl N-(4-aminooxycyclohexyl)carbamate
CID 22408668
tert-butyl N-(4-arsanylcyclohexyl)carbamate
CID 173124516
ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139807127
tert-butyl N-[4-(2-aminoethoxy)cyclohexyl]carbamate
CID 66563857
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxyacetate
CID 138696066
tert-butyl N-[4-(2-methylpropanoyl)cyclohexyl]carbamate
CID 58100268
tert-butyl N-cyclopropylcarbamate;ethene;ethyl formate
CID 143611566
tert-butyl N-[4-(2-ethylbutylamino)cyclohexyl]carbamate
CID 115756939

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate?
The IUPAC name of ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate (CID 169159887) is ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate.
What is the SMILES notation for ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate?
The canonical SMILES for ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate is CCOC(=O)C[C@H](C)C1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate?
The InChIKey is XTXBCJIKABDHSV-HSBZDZAISA-N. The full InChI is InChI=1S/C17H31NO4/c1-6-21-15(19)11-12(2)13-7-9-14(10-8-13)18-16(20)22-17(3,4)5/h12-14H,6-11H2,1-5H3,(H,18,20)/t12-,13?,14?/m0/s1.
What are the key properties of ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate?
ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate has a molecular weight of 313.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoate is sourced from PubChem (CID 169159887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).