(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide

C21H37N3O3 — CID 66971287

IUPAC(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](N(C(=O)C2CCCO2)C2CCC(C)(C)CC2)CN1C
InChIInChI=1S/C21H37N3O3/c1-5-22-19(25)17-13-16(14-23(17)4)24(20(26)18-7-6-12-27-18)15-8-10-21(2,3)11-9-15/h15-18H,5-14H2,1-4H3,(H,22,25)/t16-,17-,18?/m0/s1
InChIKeyYWCRJNQCUOKTRJ-UBFHEZILSA-N
MW379.55 g/mol
LogP2.17
Rot. Bonds5

About (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide

(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide (PubChem CID 66971287) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide
PubChem CID66971287
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](N(C(=O)C2CCCO2)C2CCC(C)(C)CC2)CN1C
InChIInChI=1S/C21H37N3O3/c1-5-22-19(25)17-13-16(14-23(17)4)24(20(26)18-7-6-12-27-18)15-8-10-21(2,3)11-9-15/h15-18H,5-14H2,1-4H3,(H,22,25)/t16-,17-,18?/m0/s1
InChIKeyYWCRJNQCUOKTRJ-UBFHEZILSA-N
XLogP2.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide (CID 66971287) is (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](N(C(=O)C2CCCO2)C2CCC(C)(C)CC2)CN1C.
What is the InChIKey of (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide?
The InChIKey is YWCRJNQCUOKTRJ-UBFHEZILSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-5-22-19(25)17-13-16(14-23(17)4)24(20(26)18-7-6-12-27-18)15-8-10-21(2,3)11-9-15/h15-18H,5-14H2,1-4H3,(H,22,25)/t16-,17-,18?/m0/s1.
What are the key properties of (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide has a molecular weight of 379.55 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(oxolane-2-carbonyl)amino]-N-ethyl-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 66971287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).