(2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide

C17H31N3O2 — CID 56705461

IUPAC(2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCCC1CCCCC1
InChIInChI=1S/C17H31N3O2/c1-2-19-17(22)15-11-14(18)12-20(15)16(21)10-6-9-13-7-4-3-5-8-13/h13-15H,2-12,18H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyTWXUXCALFNCZMZ-CABCVRRESA-N
MW309.45 g/mol
LogP1.80
Rot. Bonds6

About (2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide

(2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide (PubChem CID 56705461) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is (2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide
PubChem CID56705461
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name(2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCCC1CCCCC1
InChIInChI=1S/C17H31N3O2/c1-2-19-17(22)15-11-14(18)12-20(15)16(21)10-6-9-13-7-4-3-5-8-13/h13-15H,2-12,18H2,1H3,(H,19,22)/t14-,15+/m1/s1
InChIKeyTWXUXCALFNCZMZ-CABCVRRESA-N
XLogP1.80
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide (CID 56705461) is (2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCCC1CCCCC1.
What is the InChIKey of (2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide?
The InChIKey is TWXUXCALFNCZMZ-CABCVRRESA-N. The full InChI is InChI=1S/C17H31N3O2/c1-2-19-17(22)15-11-14(18)12-20(15)16(21)10-6-9-13-7-4-3-5-8-13/h13-15H,2-12,18H2,1H3,(H,19,22)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide?
(2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 309.45 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-1-(4-cyclohexylbutanoyl)-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56705461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).