ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate

C20H35NO3 — CID 38029838

IUPACethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C(C)(C)C)C=C1C
InChIInChI=1S/C20H35NO3/c1-8-24-18(22)11-15-10-17(13(2)3)16(9-14(15)4)12-21-19(23)20(5,6)7/h9,13,15-17H,8,10-12H2,1-7H3,(H,21,23)/t15-,16-,17-/m0/s1
InChIKeyUIMHGVXJCBCURJ-ULQDDVLXSA-N
MW337.50 g/mol
LogP3.96
Rot. Bonds6

About ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate

ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate (PubChem CID 38029838) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
PubChem CID38029838
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Nameethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C(C)(C)C)C=C1C
InChIInChI=1S/C20H35NO3/c1-8-24-18(22)11-15-10-17(13(2)3)16(9-14(15)4)12-21-19(23)20(5,6)7/h9,13,15-17H,8,10-12H2,1-7H3,(H,21,23)/t15-,16-,17-/m0/s1
InChIKeyUIMHGVXJCBCURJ-ULQDDVLXSA-N
XLogP3.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate (CID 38029838) is ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)C(C)(C)C)C=C1C.
What is the InChIKey of ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The InChIKey is UIMHGVXJCBCURJ-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H35NO3/c1-8-24-18(22)11-15-10-17(13(2)3)16(9-14(15)4)12-21-19(23)20(5,6)7/h9,13,15-17H,8,10-12H2,1-7H3,(H,21,23)/t15-,16-,17-/m0/s1.
What are the key properties of ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate has a molecular weight of 337.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S,5S)-4-[(2,2-dimethylpropanoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 38029838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).