(2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide

C15H25N3O2 — CID 56712242

IUPAC(2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CC1=CCCCC1
InChIInChI=1S/C15H25N3O2/c1-2-17-15(20)13-9-12(16)10-18(13)14(19)8-11-6-4-3-5-7-11/h6,12-13H,2-5,7-10,16H2,1H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyHAXJHHZOWTXDLJ-STQMWFEESA-N
MW279.38 g/mol
LogP0.94
Rot. Bonds4

About (2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide (PubChem CID 56712242) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
PubChem CID56712242
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name(2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide
SMILESCCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CC1=CCCCC1
InChIInChI=1S/C15H25N3O2/c1-2-17-15(20)13-9-12(16)10-18(13)14(19)8-11-6-4-3-5-7-11/h6,12-13H,2-5,7-10,16H2,1H3,(H,17,20)/t12-,13-/m0/s1
InChIKeyHAXJHHZOWTXDLJ-STQMWFEESA-N
XLogP0.94
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.94
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,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide (CID 56712242) is (2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide is CCNC(=O)[C@@H]1C[C@H](N)CN1C(=O)CC1=CCCCC1.
What is the InChIKey of (2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide?
The InChIKey is HAXJHHZOWTXDLJ-STQMWFEESA-N. The full InChI is InChI=1S/C15H25N3O2/c1-2-17-15(20)13-9-12(16)10-18(13)14(19)8-11-6-4-3-5-7-11/h6,12-13H,2-5,7-10,16H2,1H3,(H,17,20)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide has a molecular weight of 279.38 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[2-(cyclohexen-1-yl)acetyl]-N-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56712242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).