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

C19H34N2O3 — CID 38029770

IUPACethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)NC(C)C)C=C1C
InChIInChI=1S/C19H34N2O3/c1-7-24-18(22)10-15-9-17(12(2)3)16(8-14(15)6)11-20-19(23)21-13(4)5/h8,12-13,15-17H,7,9-11H2,1-6H3,(H2,20,21,23)/t15-,16-,17-/m0/s1
InChIKeyFISYFHLDZJBMLU-ULQDDVLXSA-N
MW338.49 g/mol
LogP3.50
Rot. Bonds7

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

ethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate (PubChem CID 38029770) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is ethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate
PubChem CID38029770
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Nameethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)NC(C)C)C=C1C
InChIInChI=1S/C19H34N2O3/c1-7-24-18(22)10-15-9-17(12(2)3)16(8-14(15)6)11-20-19(23)21-13(4)5/h8,12-13,15-17H,7,9-11H2,1-6H3,(H2,20,21,23)/t15-,16-,17-/m0/s1
InChIKeyFISYFHLDZJBMLU-ULQDDVLXSA-N
XLogP3.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
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)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate (CID 38029770) is ethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)NC(C)C)C=C1C.
What is the InChIKey of ethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate?
The InChIKey is FISYFHLDZJBMLU-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H34N2O3/c1-7-24-18(22)10-15-9-17(12(2)3)16(8-14(15)6)11-20-19(23)21-13(4)5/h8,12-13,15-17H,7,9-11H2,1-6H3,(H2,20,21,23)/t15-,16-,17-/m0/s1.
What are the key properties of ethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate?
ethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate has a molecular weight of 338.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S,5S)-2-methyl-5-propan-2-yl-4-[(propan-2-ylcarbamoylamino)methyl]cyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 38029770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).