3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid

C19H27NO3 — CID 122684904

IUPAC3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid
SMILESCC1(C)CNCC1COc1cccc(C(CC(=O)O)C2CC2)c1
InChIInChI=1S/C19H27NO3/c1-19(2)12-20-10-15(19)11-23-16-5-3-4-14(8-16)17(9-18(21)22)13-6-7-13/h3-5,8,13,15,17,20H,6-7,9-12H2,1-2H3,(H,21,22)
InChIKeyXNNMHKCHPDHANK-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.28
Rot. Bonds7

About 3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid (PubChem CID 122684904) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid
PubChem CID122684904
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid
SMILESCC1(C)CNCC1COc1cccc(C(CC(=O)O)C2CC2)c1
InChIInChI=1S/C19H27NO3/c1-19(2)12-20-10-15(19)11-23-16-5-3-4-14(8-16)17(9-18(21)22)13-6-7-13/h3-5,8,13,15,17,20H,6-7,9-12H2,1-2H3,(H,21,22)
InChIKeyXNNMHKCHPDHANK-UHFFFAOYSA-N
XLogP3.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoic acid
CID 118296113
3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-4,4-dimethylpyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 123549691
3-cyclopropyl-3-[3-[[2-(3-methoxyphenyl)cyclopropyl]methoxy]phenyl]propanoic acid
CID 118296149
methyl (3S)-3-cyclopropyl-3-[3-(piperidin-3-ylmethoxy)phenyl]propanoate
CID 118301888
3-cyclopropyl-3-[3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117440490
methyl (3S)-3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate
CID 118301957
methyl 3-[3-[2-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropylpropanoate
CID 123379917
3-cyclopropyl-3-(3-pentan-3-ylphenyl)propanoic acid
CID 117405507
(3S)-3-cyclopropyl-3-[3-[[1-[1-(2,5-dichlorophenyl)ethyl]azetidin-3-yl]methoxy]phenyl]propanoic acid
CID 118301893
(1S)-1-cyclopropyl-1-(3-phenylmethoxyphenyl)pentan-3-one
CID 147124935
3-cyclopropyl-3-[3-[[3-(2,2-dimethylcyclopentyl)-4-(3-methoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 76598988
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314429

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid (CID 122684904) is 3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid is CC1(C)CNCC1COc1cccc(C(CC(=O)O)C2CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid?
The InChIKey is XNNMHKCHPDHANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-19(2)12-20-10-15(19)11-23-16-5-3-4-14(8-16)17(9-18(21)22)13-6-7-13/h3-5,8,13,15,17,20H,6-7,9-12H2,1-2H3,(H,21,22).
What are the key properties of 3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid has a molecular weight of 317.43 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[(4,4-dimethylpyrrolidin-3-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 122684904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).