(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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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).