(3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid

C12H20N2O3 — CID 114085644

IUPAC(3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CC2(N)CCC2)C[C@H]1C(=O)O
InChIInChI=1S/C12H20N2O3/c1-8-6-14(7-9(8)11(16)17)10(15)5-12(13)3-2-4-12/h8-9H,2-7,13H2,1H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyAPTYVDUFOHCPHX-RKDXNWHRSA-N
MW240.30 g/mol
LogP0.44
Rot. Bonds3

About (3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114085644) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114085644
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CC2(N)CCC2)C[C@H]1C(=O)O
InChIInChI=1S/C12H20N2O3/c1-8-6-14(7-9(8)11(16)17)10(15)5-12(13)3-2-4-12/h8-9H,2-7,13H2,1H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyAPTYVDUFOHCPHX-RKDXNWHRSA-N
XLogP0.44
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-aminocyclobutyl)-1-(3,4-dimethylpyrrolidin-1-yl)ethanone
CID 79854762
2-(1-aminocyclobutyl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 79851326
1-[2-(1-aminocyclobutyl)acetyl]piperidine-3,4-dicarboxylic acid
CID 115918559
1-[2-(1-aminocyclohexyl)acetyl]azetidine-3-carboxylic acid
CID 79308679
2-(1-aminocyclobutyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 107217667
2-(1-aminocyclobutyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 79854942
1-(3-amino-3-methylbutanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 64678468
4-methyl-1-(2-piperidin-4-ylacetyl)pyrrolidine-3-carboxylic acid
CID 63719518
1-(5-amino-4-methylpentanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 82688261
2-(1-aminocyclohexyl)-1-(2-methylmorpholin-4-yl)ethanone
CID 64685311
2-(1-aminocyclobutyl)-1-(azepan-1-yl)ethanone
CID 79851408
2-(1-aminocyclobutyl)-1-morpholin-4-ylethanone
CID 79851869

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid (CID 114085644) is (3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)CC2(N)CCC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is APTYVDUFOHCPHX-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8-6-14(7-9(8)11(16)17)10(15)5-12(13)3-2-4-12/h8-9H,2-7,13H2,1H3,(H,16,17)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(1-aminocyclobutyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114085644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).