N-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

C11H22N2O3 — CID 138018354

IUPACN-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCCCCNC(=O)N1CC(CO)CC1CO
InChIInChI=1S/C11H22N2O3/c1-2-3-4-12-11(16)13-6-9(7-14)5-10(13)8-15/h9-10,14-15H,2-8H2,1H3,(H,12,16)
InChIKeyPPXJQVDEIUBYDP-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.17
Rot. Bonds5

About N-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide

N-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 138018354) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID138018354
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC NameN-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCCCCNC(=O)N1CC(CO)CC1CO
InChIInChI=1S/C11H22N2O3/c1-2-3-4-12-11(16)13-6-9(7-14)5-10(13)8-15/h9-10,14-15H,2-8H2,1H3,(H,12,16)
InChIKeyPPXJQVDEIUBYDP-UHFFFAOYSA-N
XLogP0.17
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide (CID 138018354) is N-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide is CCCCNC(=O)N1CC(CO)CC1CO.
What is the InChIKey of N-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is PPXJQVDEIUBYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-2-3-4-12-11(16)13-6-9(7-14)5-10(13)8-15/h9-10,14-15H,2-8H2,1H3,(H,12,16).
What are the key properties of N-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide?
N-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 230.31 g/mol, XLogP of 0.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 138018354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).