butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate

C19H35NO3 — CID 67262827

IUPACbutyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate
SMILESCCCCOC(=O)[C@@H](C)NCC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C19H35NO3/c1-6-7-10-23-19(22)15(5)20-12-18(21)17-11-14(4)8-9-16(17)13(2)3/h13-17,20H,6-12H2,1-5H3/t14-,15-,16+,17-/m1/s1
InChIKeyVJSJAUPHLDDUFD-WCXIOVBPSA-N
MW325.49 g/mol
LogP3.59
Rot. Bonds9

About butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate

butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate (PubChem CID 67262827) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate.

Molecular Properties

Compound Namebutyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate
PubChem CID67262827
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Namebutyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate
SMILESCCCCOC(=O)[C@@H](C)NCC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C19H35NO3/c1-6-7-10-23-19(22)15(5)20-12-18(21)17-11-14(4)8-9-16(17)13(2)3/h13-17,20H,6-12H2,1-5H3/t14-,15-,16+,17-/m1/s1
InChIKeyVJSJAUPHLDDUFD-WCXIOVBPSA-N
XLogP3.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate
CID 67262765
butyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262789
butyl (2R)-2-[methyl-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]butanoate
CID 67262806
ethyl (2S)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 142760008
5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
propyl (2R)-2-[(5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]arsanylpropanoate
CID 173436391
butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetate
CID 63416740
N-decyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 154148941
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
(1R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 90384157
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561
methyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 66779130

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate?
The IUPAC name of butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate (CID 67262827) is butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate.
What is the SMILES notation for butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate?
The canonical SMILES for butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate is CCCCOC(=O)[C@@H](C)NCC(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate?
The InChIKey is VJSJAUPHLDDUFD-WCXIOVBPSA-N. The full InChI is InChI=1S/C19H35NO3/c1-6-7-10-23-19(22)15(5)20-12-18(21)17-11-14(4)8-9-16(17)13(2)3/h13-17,20H,6-12H2,1-5H3/t14-,15-,16+,17-/m1/s1.
What are the key properties of butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate?
butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate has a molecular weight of 325.49 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 67262827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).