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

C18H32N2O3 — CID 38029764

IUPACethyl 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
SMILESCCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)OCC)C[C@H]1C(C)C
InChIInChI=1S/C18H32N2O3/c1-6-19-18(22)20-11-15-8-13(5)14(9-16(15)12(3)4)10-17(21)23-7-2/h8,12,14-16H,6-7,9-11H2,1-5H3,(H2,19,20,22)/t14-,15-,16-/m0/s1
InChIKeyVCPVFLSRQNWJHY-JYJNAYRXSA-N
MW324.47 g/mol
LogP3.11
Rot. Bonds7

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

ethyl 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate (PubChem CID 38029764) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is ethyl 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
PubChem CID38029764
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Nameethyl 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
SMILESCCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)OCC)C[C@H]1C(C)C
InChIInChI=1S/C18H32N2O3/c1-6-19-18(22)20-11-15-8-13(5)14(9-16(15)12(3)4)10-17(21)23-7-2/h8,12,14-16H,6-7,9-11H2,1-5H3,(H2,19,20,22)/t14-,15-,16-/m0/s1
InChIKeyVCPVFLSRQNWJHY-JYJNAYRXSA-N
XLogP3.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.11
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)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate (CID 38029764) is ethyl 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate is CCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)OCC)C[C@H]1C(C)C.
What is the InChIKey of ethyl 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The InChIKey is VCPVFLSRQNWJHY-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-6-19-18(22)20-11-15-8-13(5)14(9-16(15)12(3)4)10-17(21)23-7-2/h8,12,14-16H,6-7,9-11H2,1-5H3,(H2,19,20,22)/t14-,15-,16-/m0/s1.
What are the key properties of ethyl 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
ethyl 2-[(1S,4S,5S)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate has a molecular weight of 324.47 g/mol, XLogP of 3.11, 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)-4-[(ethylcarbamoylamino)methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 38029764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).