4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

C9H17NO3 — CID 79191916

IUPAC4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCO)N1CCCC1CO
InChIInChI=1S/C9H17NO3/c11-6-2-4-9(13)10-5-1-3-8(10)7-12/h8,11-12H,1-7H2
InChIKeyPAUJGWCTPCELLI-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.26
Rot. Bonds4

About 4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one

4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 79191916) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID79191916
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCO)N1CCCC1CO
InChIInChI=1S/C9H17NO3/c11-6-2-4-9(13)10-5-1-3-8(10)7-12/h8,11-12H,1-7H2
InChIKeyPAUJGWCTPCELLI-UHFFFAOYSA-N
XLogP-0.26
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
CID 146330782
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
6-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 53399018
3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409554
5-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 107908372
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-(propan-2-ylamino)butan-1-one
CID 61409599
6-amino-1-[2-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43579311
[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid
CID 145330653
1-[2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 14788288
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10679035

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one (CID 79191916) is 4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one is O=C(CCCO)N1CCCC1CO.
What is the InChIKey of 4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is PAUJGWCTPCELLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c11-6-2-4-9(13)10-5-1-3-8(10)7-12/h8,11-12H,1-7H2.
What are the key properties of 4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 187.24 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 79191916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).