2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid

C23H28ClN3O3 — CID 71667058

IUPAC2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@H](CCOc1ccc(C2CC2C(=O)O)cc1)C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C23H28ClN3O3/c1-15(16-6-9-27(10-7-16)23-25-13-18(24)14-26-23)8-11-30-19-4-2-17(3-5-19)20-12-21(20)22(28)29/h2-5,13-16,20-21H,6-12H2,1H3,(H,28,29)/t15-,20?,21?/m1/s1
InChIKeyBRSYOSGNWNJZJH-TVRCVXMWSA-N
MW429.95 g/mol
LogP4.64
Rot. Bonds8

About 2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid

2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71667058) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71667058
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid
SMILESC[C@H](CCOc1ccc(C2CC2C(=O)O)cc1)C1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C23H28ClN3O3/c1-15(16-6-9-27(10-7-16)23-25-13-18(24)14-26-23)8-11-30-19-4-2-17(3-5-19)20-12-21(20)22(28)29/h2-5,13-16,20-21H,6-12H2,1H3,(H,28,29)/t15-,20?,21?/m1/s1
InChIKeyBRSYOSGNWNJZJH-TVRCVXMWSA-N
XLogP4.64
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]-3-pyridin-4-ylpropanoic acid
CID 71666921
3-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-2-cyanophenyl]propanoic acid
CID 71666633
5-chloro-2-[4-[3-methyl-5-(4-methylsulfinylphenoxy)pentan-2-yl]piperidin-1-yl]pyrimidine
CID 71165000
2-[6-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]-4-fluoro-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71667057
5-ethyl-2-[4-[(2R)-4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 44608534
5-ethyl-2-[4-[4-(4-methylsulfonylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 75081193
5-butyl-2-[4-[(2R)-4-(4-methylsulfinylphenoxy)butan-2-yl]piperidin-1-yl]pyrimidine
CID 143923526
trans-(1R,2R)-2-(4-ethoxyphenyl)cyclopropane-1-carboxylic acid
CID 39058010
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid
CID 58415192
2-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 21190507
1-[1-(5-chloropyrimidin-2-yl)pyrrolidin-3-yl]ethanol
CID 112627785
propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-fluorophenyl)piperidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
CID 46912324

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid (CID 71667058) is 2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid is C[C@H](CCOc1ccc(C2CC2C(=O)O)cc1)C1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BRSYOSGNWNJZJH-TVRCVXMWSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-15(16-6-9-27(10-7-16)23-25-13-18(24)14-26-23)8-11-30-19-4-2-17(3-5-19)20-12-21(20)22(28)29/h2-5,13-16,20-21H,6-12H2,1H3,(H,28,29)/t15-,20?,21?/m1/s1.
What are the key properties of 2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid?
2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 429.95 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71667058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).