4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid

C13H22N2O5 — CID 115440404

IUPAC4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)N1CCCC1CO
InChIInChI=1S/C13H22N2O5/c16-8-10-2-1-5-15(10)12(19)14-9-13(11(17)18)3-6-20-7-4-13/h10,16H,1-9H2,(H,14,19)(H,17,18)
InChIKeyITVFCPFPDMZZSZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.03
Rot. Bonds4

About 4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 115440404) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID115440404
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)N1CCCC1CO
InChIInChI=1S/C13H22N2O5/c16-8-10-2-1-5-15(10)12(19)14-9-13(11(17)18)3-6-20-7-4-13/h10,16H,1-9H2,(H,14,19)(H,17,18)
InChIKeyITVFCPFPDMZZSZ-UHFFFAOYSA-N
XLogP0.03
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115446496
4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440562
4-[[(3-fluoropiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 154865412
4-[[(2,4-dimethylpiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440502
4-[(morpholine-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 113310020
4-[[(3-methoxypiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 102962837
3-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]oxolane-3-carboxylic acid
CID 116635668
(4-aminooxan-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107218110
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
4-[[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120543085
4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 115440404) is 4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)N1CCCC1CO.
What is the InChIKey of 4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is ITVFCPFPDMZZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c16-8-10-2-1-5-15(10)12(19)14-9-13(11(17)18)3-6-20-7-4-13/h10,16H,1-9H2,(H,14,19)(H,17,18).
What are the key properties of 4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).