1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid

C18H23ClN2O4 — CID 91840541

IUPAC1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCN2CC(Oc3cccc(Cl)c3)C2)CC1
InChIInChI=1S/C18H23ClN2O4/c19-14-2-1-3-15(10-14)25-16-11-20(12-16)7-6-17(22)21-8-4-13(5-9-21)18(23)24/h1-3,10,13,16H,4-9,11-12H2,(H,23,24)
InChIKeyPRSGEJIEARNRRQ-UHFFFAOYSA-N
MW366.85 g/mol
LogP2.12
Rot. Bonds6

About 1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid

1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid (PubChem CID 91840541) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is 1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid
PubChem CID91840541
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCN2CC(Oc3cccc(Cl)c3)C2)CC1
InChIInChI=1S/C18H23ClN2O4/c19-14-2-1-3-15(10-14)25-16-11-20(12-16)7-6-17(22)21-8-4-13(5-9-21)18(23)24/h1-3,10,13,16H,4-9,11-12H2,(H,23,24)
InChIKeyPRSGEJIEARNRRQ-UHFFFAOYSA-N
XLogP2.12
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-chlorophenoxy)piperidin-1-yl]propanoic acid
CID 84755659
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid
CID 116819510
3-[4-(aminomethyl)phenyl]-1-[4-(3-chlorophenoxy)piperidin-1-yl]propan-1-one;hydrochloride
CID 157440042
3-[(3R)-3-(3-fluorophenoxy)pyrrolidin-1-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 100748397
1-[4-(3-chlorophenoxy)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110356932
2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977338
3-(3-chlorophenoxy)azetidine-1-carbonyl chloride
CID 15042230
1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705467
1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone
CID 90652097
1-[3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl]piperidine-4-carboxylic acid
CID 119349672
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid (CID 91840541) is 1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CCN2CC(Oc3cccc(Cl)c3)C2)CC1.
What is the InChIKey of 1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is PRSGEJIEARNRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c19-14-2-1-3-15(10-14)25-16-11-20(12-16)7-6-17(22)21-8-4-13(5-9-21)18(23)24/h1-3,10,13,16H,4-9,11-12H2,(H,23,24).
What are the key properties of 1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid?
1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 366.85 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91840541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).