(3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid

C13H23NO4 — CID 120952187

IUPAC(3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid
SMILESCCCCCOCC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-3-4-5-6-18-9-12(15)14-7-10(2)11(8-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)/t10-,11-/m1/s1
InChIKeyPVTYEORPZLHEEJ-GHMZBOCLSA-N
MW257.33 g/mol
LogP1.37
Rot. Bonds7

About (3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952187) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid
PubChem CID120952187
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid
SMILESCCCCCOCC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-3-4-5-6-18-9-12(15)14-7-10(2)11(8-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)/t10-,11-/m1/s1
InChIKeyPVTYEORPZLHEEJ-GHMZBOCLSA-N
XLogP1.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-1-(2-pentoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950347
1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid
CID 63722075
1-[3-(methoxymethyl)azetidin-1-yl]-2-pentoxyethanone
CID 126837154
1-(2-propoxyacetyl)piperidine-3,4-dicarboxylic acid
CID 107938324
4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]acetyl]pyrrolidine-3-carboxylic acid
CID 112602165
1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228021
1-(2-propoxyacetyl)azetidine-3-carboxylic acid
CID 107938026
4-(2-butoxyacetyl)morpholine-2-carboxylic acid
CID 119239275
2-[4-(2-pentoxyacetyl)morpholin-2-yl]acetic acid
CID 119247634
1-(2-butoxyacetyl)piperidine-3-carboxylic acid
CID 119167446
1-[4-(methylamino)piperidin-1-yl]-2-pentoxyethanone;hydrochloride
CID 119560030
1-[4-(1-aminoethyl)piperidin-1-yl]-2-pentoxyethanone
CID 119517006

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid (CID 120952187) is (3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid is CCCCCOCC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PVTYEORPZLHEEJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-4-5-6-18-9-12(15)14-7-10(2)11(8-14)13(16)17/h10-11H,3-9H2,1-2H3,(H,16,17)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(2-pentoxyacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).