2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid

C15H23NO4 — CID 129468464

IUPAC2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid
SMILESCO[C@H]1C[C@H](CC(=O)O)N(C(=O)CC2=CCCCC2)C1
InChIInChI=1S/C15H23NO4/c1-20-13-8-12(9-15(18)19)16(10-13)14(17)7-11-5-3-2-4-6-11/h5,12-13H,2-4,6-10H2,1H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyDREUOEGBUQNUMZ-OLZOCXBDSA-N
MW281.35 g/mol
LogP1.97
Rot. Bonds5

About 2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid

2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid (PubChem CID 129468464) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid
PubChem CID129468464
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid
SMILESCO[C@H]1C[C@H](CC(=O)O)N(C(=O)CC2=CCCCC2)C1
InChIInChI=1S/C15H23NO4/c1-20-13-8-12(9-15(18)19)16(10-13)14(17)7-11-5-3-2-4-6-11/h5,12-13H,2-4,6-10H2,1H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyDREUOEGBUQNUMZ-OLZOCXBDSA-N
XLogP1.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[2-(cyclohexen-1-yl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857983
2-[8-[2-(cyclohexen-1-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79611872
2-[(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 146155270
ethyl 1-[2-(cyclohexen-1-yl)acetyl]pyrrolidine-2-carboxylate
CID 55214318
2-[(2S)-4-[2-(cyclohexen-1-yl)acetyl]morpholin-2-yl]acetic acid
CID 124515383
methyl 2-(cyclohexen-1-yl)acetate
CID 11051874
2-[(2S,4S)-1-[4-(2,2-dimethylpropylcarbamoyl)benzoyl]-4-methoxypyrrolidin-2-yl]acetic acid
CID 129468928
2-[(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methoxypyrrolidin-2-yl]acetic acid
CID 155821603
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
2-(cyclohexen-1-yl)-1-[6-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 131694787
2-[[2-(cyclohexen-1-yl)acetyl]-methylamino]acetic acid
CID 63563829
2-[[1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]methylamino]acetic acid
CID 106813470

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid (CID 129468464) is 2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid is CO[C@H]1C[C@H](CC(=O)O)N(C(=O)CC2=CCCCC2)C1.
What is the InChIKey of 2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid?
The InChIKey is DREUOEGBUQNUMZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H23NO4/c1-20-13-8-12(9-15(18)19)16(10-13)14(17)7-11-5-3-2-4-6-11/h5,12-13H,2-4,6-10H2,1H3,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of 2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid?
2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid has a molecular weight of 281.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-1-[2-(cyclohexen-1-yl)acetyl]-4-methoxypyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 129468464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).