(3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid

C14H24N2O3 — CID 114086277

IUPAC(3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C14H24N2O3/c1-11-8-15(9-12(11)14(18)19)10-13(17)16-6-4-2-3-5-7-16/h11-12H,2-10H2,1H3,(H,18,19)/t11-,12-/m1/s1
InChIKeyFGLAYWLQNVUGNK-VXGBXAGGSA-N
MW268.36 g/mol
LogP1.04
Rot. Bonds3

About (3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114086277) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is (3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114086277
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name(3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C14H24N2O3/c1-11-8-15(9-12(11)14(18)19)10-13(17)16-6-4-2-3-5-7-16/h11-12H,2-10H2,1H3,(H,18,19)/t11-,12-/m1/s1
InChIKeyFGLAYWLQNVUGNK-VXGBXAGGSA-N
XLogP1.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-4-carboxylic acid
CID 43441474
1-(2-chloroprop-2-enyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720909
2-(4-methylpiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 39903910
(3S,4S)-1-(cyclooctylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114207962
2-(azocan-1-yl)-1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]ethanone
CID 87012815
1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]piperidine-4-carboxylic acid
CID 60702456
1-(azetidin-1-yl)-2-pyrrolidin-1-ylethanone
CID 91265703
2-(azetidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 130618835
1-(azocan-1-yl)-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62917489
1-(azepan-1-yl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 78962281
1-(azetidin-1-yl)-2-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103898098
2-[3-(dimethylamino)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 175826880

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 114086277) is (3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FGLAYWLQNVUGNK-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-11-8-15(9-12(11)14(18)19)10-13(17)16-6-4-2-3-5-7-16/h11-12H,2-10H2,1H3,(H,18,19)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 268.36 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(azepan-1-yl)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114086277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).