(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid

C17H20ClNO4 — CID 124703170

IUPAC(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)C1
InChIInChI=1S/C17H20ClNO4/c18-14-3-1-2-13(10-14)17(5-8-23-9-6-17)16(22)19-7-4-12(11-19)15(20)21/h1-3,10,12H,4-9,11H2,(H,20,21)/t12-/m0/s1
InChIKeyADIWTXGZBZMCFT-LBPRGKRZSA-N
MW337.80 g/mol
LogP2.32
Rot. Bonds3

About (3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid

(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 124703170) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is (3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID124703170
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)C1
InChIInChI=1S/C17H20ClNO4/c18-14-3-1-2-13(10-14)17(5-8-23-9-6-17)16(22)19-7-4-12(11-19)15(20)21/h1-3,10,12H,4-9,11H2,(H,20,21)/t12-/m0/s1
InChIKeyADIWTXGZBZMCFT-LBPRGKRZSA-N
XLogP2.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149574
1-[1-(3-chlorophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 119167682
[4-(3-chlorophenyl)oxan-4-yl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638947
1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid
CID 119128018
[4-(3-chlorophenyl)oxan-4-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563572
[4-(3-chlorophenyl)oxan-4-yl]-(3-methylpiperazin-1-yl)methanone
CID 119580343
3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124700302
1-[4-(3-chlorophenyl)oxane-4-carbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119252081
(3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 124703158
[1-(3-chlorophenyl)cyclohexyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111560944
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-chlorophenyl)cyclopropyl]methanone;hydrochloride
CID 119483410
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119355153

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 124703170) is (3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)C2(c3cccc(Cl)c3)CCOCC2)C1.
What is the InChIKey of (3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ADIWTXGZBZMCFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20ClNO4/c18-14-3-1-2-13(10-14)17(5-8-23-9-6-17)16(22)19-7-4-12(11-19)15(20)21/h1-3,10,12H,4-9,11H2,(H,20,21)/t12-/m0/s1.
What are the key properties of (3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 337.80 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124703170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).