5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid

C16H21NO4 — CID 117470579

IUPAC5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2CC(C(=O)O)CN2)cc1OCC1CC1
InChIInChI=1S/C16H21NO4/c1-20-14-5-4-11(7-15(14)21-9-10-2-3-10)13-6-12(8-17-13)16(18)19/h4-5,7,10,12-13,17H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyBABOXMWNTKKVRA-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.22
Rot. Bonds6

About 5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid

5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117470579) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid
PubChem CID117470579
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C2CC(C(=O)O)CN2)cc1OCC1CC1
InChIInChI=1S/C16H21NO4/c1-20-14-5-4-11(7-15(14)21-9-10-2-3-10)13-6-12(8-17-13)16(18)19/h4-5,7,10,12-13,17H,2-3,6,8-9H2,1H3,(H,18,19)
InChIKeyBABOXMWNTKKVRA-UHFFFAOYSA-N
XLogP2.22
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-cyclopentyl-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117467617
5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412803
5-[2-(cyclopropylmethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 117407354
cyclopropylmethyl 2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclopropane-1-carboxylate
CID 147114747
2-[4-(cyclopropylmethoxy)-3-methoxyphenyl]pyrrolidine
CID 117371452
5-[4-(2-methoxyethoxy)phenyl]pyrrolidine-3-carboxylic acid
CID 117416959
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
5-[3-bromo-4-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117499252
5-[4-(2-methoxy-2-methylpropyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117116969
5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117346736
4-methoxy-3-(piperidin-4-ylmethoxy)benzoic acid
CID 117053831
2-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1-methoxycyclohexane-1-carboxylic acid
CID 19038585

Frequently Asked Questions

What is the IUPAC name of 5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid (CID 117470579) is 5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid is COc1ccc(C2CC(C(=O)O)CN2)cc1OCC1CC1.
What is the InChIKey of 5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BABOXMWNTKKVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-14-5-4-11(7-15(14)21-9-10-2-3-10)13-6-12(8-17-13)16(18)19/h4-5,7,10,12-13,17H,2-3,6,8-9H2,1H3,(H,18,19).
What are the key properties of 5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid?
5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117470579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).