butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide

C10H19N3O5 — CID 158527240

IUPACbutanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide
SMILESO=C(O)CCC(=O)O.[H]/N=C(\N)N1CCCC1CO
InChIInChI=1S/C6H13N3O.C4H6O4/c7-6(8)9-3-1-2-5(9)4-10;5-3(6)1-2-4(7)8/h5,10H,1-4H2,(H3,7,8);1-2H2,(H,5,6)(H,7,8)
InChIKeyHMXWZVAGOAHEMH-UHFFFAOYSA-N
MW261.28 g/mol
LogP-0.73
Rot. Bonds4

About butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide

butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 158527240) has the molecular formula C10H19N3O5 and a molecular weight of 261.28 g/mol. Its IUPAC name is butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Namebutanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide
PubChem CID158527240
Molecular FormulaC10H19N3O5
Molecular Weight261.28 g/mol
Exact Mass261.13
IUPAC Namebutanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide
SMILESO=C(O)CCC(=O)O.[H]/N=C(\N)N1CCCC1CO
InChIInChI=1S/C6H13N3O.C4H6O4/c7-6(8)9-3-1-2-5(9)4-10;5-3(6)1-2-4(7)8/h5,10H,1-4H2,(H3,7,8);1-2H2,(H,5,6)(H,7,8)
InChIKeyHMXWZVAGOAHEMH-UHFFFAOYSA-N
XLogP-0.73
TPSA147.94 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)pyrrolidine-1-carboximidamide
CID 18435489
(2S)-2-(hydroxymethyl)piperidine-1-carboximidamide
CID 129496372
2-(hydroxymethyl)piperidine-1-carboximidamide
CID 121201331
2-amino-3-(1-carbamimidoylpyrrolidin-2-yl)propanoic acid
CID 67170796
(2R)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 45084222
2-[(2R)-1-carbamimidoylazetidin-2-yl]acetic acid
CID 118492948
butanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol
CID 175713443
2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 79028766
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 14282319
2,2-diamino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 126732263
iodo (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70822306
2-(hydroxymethyl)pyrrolidine-1-carboperoxoic acid
CID 23110559

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide (CID 158527240) is butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide is O=C(O)CCC(=O)O.[H]/N=C(\N)N1CCCC1CO.
What is the InChIKey of butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is HMXWZVAGOAHEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O.C4H6O4/c7-6(8)9-3-1-2-5(9)4-10;5-3(6)1-2-4(7)8/h5,10H,1-4H2,(H3,7,8);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide?
butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 261.28 g/mol, XLogP of -0.73, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 158527240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).