1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid

C12H20N2O4 — CID 115446496

IUPAC1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)N1CCCC1CO
InChIInChI=1S/C12H20N2O4/c15-7-9-3-1-6-14(9)11(18)13-8-12(10(16)17)4-2-5-12/h9,15H,1-8H2,(H,13,18)(H,16,17)
InChIKeyCOTABQVUGVWITO-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.41
Rot. Bonds4

About 1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid

1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115446496) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115446496
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)N1CCCC1CO
InChIInChI=1S/C12H20N2O4/c15-7-9-3-1-6-14(9)11(18)13-8-12(10(16)17)4-2-5-12/h9,15H,1-8H2,(H,13,18)(H,16,17)
InChIKeyCOTABQVUGVWITO-UHFFFAOYSA-N
XLogP0.41
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 115440404
1-[(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446456
1-[[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115451249
(2R)-N-butyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 78993815
1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 113335992
(2S)-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111427973
2-(hydroxymethyl)-N-propylpiperidine-1-carboxamide
CID 43574129
1-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446802
4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440562
1-[[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115451775
1-[[(3-ethylmorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436758
1-[[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362844

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid (CID 115446496) is 1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)N1CCCC1CO.
What is the InChIKey of 1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is COTABQVUGVWITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c15-7-9-3-1-6-14(9)11(18)13-8-12(10(16)17)4-2-5-12/h9,15H,1-8H2,(H,13,18)(H,16,17).
What are the key properties of 1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid?
1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115446496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).