tert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate

C18H30N2O3 — CID 91302268

IUPACtert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCC1=CCC(NC(=O)C2CCCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N2O3/c1-5-13-8-10-14(11-9-13)19-16(21)15-7-6-12-20(15)17(22)23-18(2,3)4/h8,14-15H,5-7,9-12H2,1-4H3,(H,19,21)
InChIKeyPWIXIJBKSJCROZ-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.39
Rot. Bonds3

About tert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 91302268) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID91302268
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCCC1=CCC(NC(=O)C2CCCN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N2O3/c1-5-13-8-10-14(11-9-13)19-16(21)15-7-6-12-20(15)17(22)23-18(2,3)4/h8,14-15H,5-7,9-12H2,1-4H3,(H,19,21)
InChIKeyPWIXIJBKSJCROZ-UHFFFAOYSA-N
XLogP3.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.39
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 tert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 91302268) is tert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate is CCC1=CCC(NC(=O)C2CCCN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is PWIXIJBKSJCROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-5-13-8-10-14(11-9-13)19-16(21)15-7-6-12-20(15)17(22)23-18(2,3)4/h8,14-15H,5-7,9-12H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-ethylcyclohex-3-en-1-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91302268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).