2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid

C12H21NO4 — CID 103540468

IUPAC2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid
SMILESCOC1CN(CC2(CC(=O)O)CC2)CC1OC
InChIInChI=1S/C12H21NO4/c1-16-9-6-13(7-10(9)17-2)8-12(3-4-12)5-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyTVTBGODJPKFMDK-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.59
Rot. Bonds6

About 2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid

2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid (PubChem CID 103540468) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid
PubChem CID103540468
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid
SMILESCOC1CN(CC2(CC(=O)O)CC2)CC1OC
InChIInChI=1S/C12H21NO4/c1-16-9-6-13(7-10(9)17-2)8-12(3-4-12)5-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyTVTBGODJPKFMDK-UHFFFAOYSA-N
XLogP0.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]acetic acid
CID 65498439
2-[1-[(3-methoxypiperidin-1-yl)methyl]cyclopropyl]acetic acid
CID 102968613
ethane;[1-[(3-fluoro-4-methoxypyrrolidin-1-yl)methyl]cyclopropyl]methanol
CID 176926700
2-[1-[(3-ethylazetidin-1-yl)methyl]cyclohexyl]acetic acid
CID 79695582
2-[1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl]acetic acid
CID 65498651
[3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]oxan-3-yl]methanol
CID 103539291
[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-4-methylcyclohexyl]methanamine
CID 103534951
2-[3-(3,4-dimethoxypyrrolidin-1-yl)azetidin-3-yl]acetic acid
CID 107143242
2-[1-[(4-propan-2-ylazepan-1-yl)methyl]cyclopropyl]acetic acid
CID 65497815
2-[1-[(4-tert-butylazepan-1-yl)methyl]cyclopropyl]acetic acid
CID 65498029
2-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]acetic acid
CID 129499607
2-[1-(2-azaspiro[3.3]heptan-2-ylmethyl)cyclobutyl]acetic acid
CID 81166807

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid (CID 103540468) is 2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid is COC1CN(CC2(CC(=O)O)CC2)CC1OC.
What is the InChIKey of 2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid?
The InChIKey is TVTBGODJPKFMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-16-9-6-13(7-10(9)17-2)8-12(3-4-12)5-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid?
2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid has a molecular weight of 243.30 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxypyrrolidin-1-yl)methyl]cyclopropyl]acetic acid is sourced from PubChem (CID 103540468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).