(3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid

C10H17NO3 — CID 129369643

IUPAC(3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C2CCOCC2)C1
InChIInChI=1S/C10H17NO3/c12-10(13)8-1-4-11(7-8)9-2-5-14-6-3-9/h8-9H,1-7H2,(H,12,13)/t8-/m0/s1
InChIKeyROPWGCICXUMNPU-QMMMGPOBSA-N
MW199.25 g/mol
LogP0.57
Rot. Bonds2

About (3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid

(3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 129369643) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID129369643
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C2CCOCC2)C1
InChIInChI=1S/C10H17NO3/c12-10(13)8-1-4-11(7-8)9-2-5-14-6-3-9/h8-9H,1-7H2,(H,12,13)/t8-/m0/s1
InChIKeyROPWGCICXUMNPU-QMMMGPOBSA-N
XLogP0.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid (CID 129369643) is (3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C2CCOCC2)C1.
What is the InChIKey of (3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is ROPWGCICXUMNPU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO3/c12-10(13)8-1-4-11(7-8)9-2-5-14-6-3-9/h8-9H,1-7H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid?
(3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 199.25 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129369643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).