(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid

C13H22N2O3 — CID 119910511

IUPAC(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CC(=O)N1CCCCCC1
InChIInChI=1S/C13H22N2O3/c16-12(14-7-3-1-2-4-8-14)10-15-9-5-6-11(15)13(17)18/h11H,1-10H2,(H,17,18)/t11-/m0/s1
InChIKeyXWFNOTFFRKUYPN-NSHDSACASA-N
MW254.33 g/mol
LogP0.94
Rot. Bonds3

About (2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 119910511) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID119910511
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CC(=O)N1CCCCCC1
InChIInChI=1S/C13H22N2O3/c16-12(14-7-3-1-2-4-8-14)10-15-9-5-6-11(15)13(17)18/h11H,1-10H2,(H,17,18)/t11-/m0/s1
InChIKeyXWFNOTFFRKUYPN-NSHDSACASA-N
XLogP0.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564718
(2S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910660
1-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 22717280
ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62028766
(2S)-1-(2-amino-2-oxoethyl)pyrrolidine-2-carboxylic acid
CID 57122490
1-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908851
1-(azepan-1-yl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62013945
1-(2-oxobutyl)pyrrolidine-2-carboxylic acid
CID 82406232
1-[2-[4-(3-methylbutylcarbamoyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909521
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]piperidine-2-carboxylate
CID 115280662
1-[2-(carbamoylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64562960
1-(2-chloroprop-2-enyl)pyrrolidine-2-carboxylic acid
CID 13396240

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 119910511) is (2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1CC(=O)N1CCCCCC1.
What is the InChIKey of (2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XWFNOTFFRKUYPN-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2O3/c16-12(14-7-3-1-2-4-8-14)10-15-9-5-6-11(15)13(17)18/h11H,1-10H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119910511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).