(2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide

C20H37N3O — CID 29255357

IUPAC(2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NCCC2=C(C)CCCC2(C)C)CN1C(C)C
InChIInChI=1S/C20H37N3O/c1-14(2)23-13-16(12-18(23)19(24)21-6)22-11-9-17-15(3)8-7-10-20(17,4)5/h14,16,18,22H,7-13H2,1-6H3,(H,21,24)/t16-,18+/m1/s1
InChIKeyHPFUGQRLVCXBSX-AEFFLSMTSA-N
MW335.54 g/mol
LogP3.09
Rot. Bonds6

About (2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide

(2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide (PubChem CID 29255357) has the molecular formula C20H37N3O and a molecular weight of 335.54 g/mol. Its IUPAC name is (2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide
PubChem CID29255357
Molecular FormulaC20H37N3O
Molecular Weight335.54 g/mol
Exact Mass335.29
IUPAC Name(2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](NCCC2=C(C)CCCC2(C)C)CN1C(C)C
InChIInChI=1S/C20H37N3O/c1-14(2)23-13-16(12-18(23)19(24)21-6)22-11-9-17-15(3)8-7-10-20(17,4)5/h14,16,18,22H,7-13H2,1-6H3,(H,21,24)/t16-,18+/m1/s1
InChIKeyHPFUGQRLVCXBSX-AEFFLSMTSA-N
XLogP3.09
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 53.09
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 (2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide (CID 29255357) is (2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](NCCC2=C(C)CCCC2(C)C)CN1C(C)C.
What is the InChIKey of (2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide?
The InChIKey is HPFUGQRLVCXBSX-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H37N3O/c1-14(2)23-13-16(12-18(23)19(24)21-6)22-11-9-17-15(3)8-7-10-20(17,4)5/h14,16,18,22H,7-13H2,1-6H3,(H,21,24)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide?
(2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide has a molecular weight of 335.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-methyl-1-propan-2-yl-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 29255357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).