2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid

C16H18ClNO4 — CID 120977338

IUPAC2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CCC(Oc2cccc(Cl)c2)C1
InChIInChI=1S/C16H18ClNO4/c17-10-2-1-3-11(8-10)22-12-6-7-18(9-12)15(19)13-4-5-14(13)16(20)21/h1-3,8,12-14H,4-7,9H2,(H,20,21)
InChIKeyMKTAXLZOCPBKMF-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.43
Rot. Bonds4

About 2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid

2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 120977338) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID120977338
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CCC(Oc2cccc(Cl)c2)C1
InChIInChI=1S/C16H18ClNO4/c17-10-2-1-3-11(8-10)22-12-6-7-18(9-12)15(19)13-4-5-14(13)16(20)21/h1-3,8,12-14H,4-7,9H2,(H,20,21)
InChIKeyMKTAXLZOCPBKMF-UHFFFAOYSA-N
XLogP2.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977419
3-(3-chlorophenoxy)azetidine-1-carbonyl chloride
CID 15042230
1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705467
5-(3-chlorophenoxy)-N-hydroxy-2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 91507292
2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120993629
[3-(3-chlorophenoxy)pyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 75391812
1-[4-(3-chlorophenoxy)piperidin-1-yl]-2-cyclopropylpropan-1-one
CID 110611152
1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid
CID 91840541
3-[3-(3-chlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755659
[(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone
CID 125167614
4-(3-chlorophenoxy)-N-(3-methylbutyl)piperidine-1-carboxamide
CID 110356943

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 120977338) is 2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)N1CCC(Oc2cccc(Cl)c2)C1.
What is the InChIKey of 2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is MKTAXLZOCPBKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c17-10-2-1-3-11(8-10)22-12-6-7-18(9-12)15(19)13-4-5-14(13)16(20)21/h1-3,8,12-14H,4-7,9H2,(H,20,21).
What are the key properties of 2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 323.78 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).