1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid

C12H18N2O2 — CID 65496329

IUPAC1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(CC2(CC#N)CC2)CC1C(=O)O
InChIInChI=1S/C12H18N2O2/c1-9-6-14(7-10(9)11(15)16)8-12(2-3-12)4-5-13/h9-10H,2-4,6-8H2,1H3,(H,15,16)
InChIKeyBAAXQDSBKISOIW-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.33
Rot. Bonds4

About 1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid

1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 65496329) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID65496329
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(CC2(CC#N)CC2)CC1C(=O)O
InChIInChI=1S/C12H18N2O2/c1-9-6-14(7-10(9)11(15)16)8-12(2-3-12)4-5-13/h9-10H,2-4,6-8H2,1H3,(H,15,16)
InChIKeyBAAXQDSBKISOIW-UHFFFAOYSA-N
XLogP1.33
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3-methylpiperidin-1-yl)methyl]cyclopropyl]acetonitrile
CID 65495067
2-[1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cyclopropyl]acetonitrile
CID 115559887
2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]acetic acid
CID 65496326
2-[1-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]cyclopropyl]acetonitrile
CID 66291202
2-[1-[[1-(cyanomethyl)cyclopropyl]methyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102659615
3-[1-[[1-(cyanomethyl)cyclopropyl]methyl]piperidin-3-yl]butanoic acid
CID 81046821
2-[1-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]cyclopropyl]acetonitrile
CID 65494259
1-[[1-(cyanomethyl)cyclopropyl]methyl]azepane-2-carboxylic acid
CID 65497182
2-[1-[(3-ethyl-4-methylpiperazin-1-yl)methyl]cyclopropyl]acetonitrile
CID 65495085
2-[1-[(3,3-dimethylpiperidin-1-yl)methyl]cyclopropyl]acetonitrile
CID 65492809
[1-[(3,4-dimethylpyrrolidin-1-yl)methyl]cyclopentyl]methanol
CID 79184222
1-(cyclobutylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65459238

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid (CID 65496329) is 1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(CC2(CC#N)CC2)CC1C(=O)O.
What is the InChIKey of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is BAAXQDSBKISOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9-6-14(7-10(9)11(15)16)8-12(2-3-12)4-5-13/h9-10H,2-4,6-8H2,1H3,(H,15,16).
What are the key properties of 1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 222.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyanomethyl)cyclopropyl]methyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65496329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).