(3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one

C9H17NO3 — CID 54525823

IUPAC(3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one
SMILESCC(=O)[C@@H](CO)N1CCCC1CO
InChIInChI=1S/C9H17NO3/c1-7(13)9(6-12)10-4-2-3-8(10)5-11/h8-9,11-12H,2-6H2,1H3/t8?,9-/m1/s1
InChIKeyYTAPMFFATNXSPE-YGPZHTELSA-N
MW187.24 g/mol
LogP-0.61
Rot. Bonds4

About (3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one

(3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one (PubChem CID 54525823) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one.

Molecular Properties

Compound Name(3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one
PubChem CID54525823
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one
SMILESCC(=O)[C@@H](CO)N1CCCC1CO
InChIInChI=1S/C9H17NO3/c1-7(13)9(6-12)10-4-2-3-8(10)5-11/h8-9,11-12H,2-6H2,1H3/t8?,9-/m1/s1
InChIKeyYTAPMFFATNXSPE-YGPZHTELSA-N
XLogP-0.61
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(hydroxymethyl)pyrrolidin-1-yl]butanehydrazide
CID 63584047
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide
CID 62015297
4-hydroxy-3-[2-(2-methoxyethoxy)pyrrolidin-1-yl]butan-2-one
CID 20698781
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 61407625
N-ethyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62015104
N-carbamoyl-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 79028212
ethyl 2-[2-(hydroxymethyl)piperidin-1-yl]butanoate
CID 64662609
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylpropanamide
CID 62014138
[(2S)-1-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)pyrrolidin-2-yl]methanol
CID 169020554
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-pentan-3-ylpropanamide
CID 66260630
4-[2-(hydroxymethyl)pyrrolidin-1-yl]pentanehydrazide
CID 63583684
[1-(1-methoxyethyl)pyrrolidin-2-yl]methanol
CID 89040674

Frequently Asked Questions

What is the IUPAC name of (3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one?
The IUPAC name of (3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one (CID 54525823) is (3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one.
What is the SMILES notation for (3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one?
The canonical SMILES for (3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one is CC(=O)[C@@H](CO)N1CCCC1CO.
What is the InChIKey of (3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one?
The InChIKey is YTAPMFFATNXSPE-YGPZHTELSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(13)9(6-12)10-4-2-3-8(10)5-11/h8-9,11-12H,2-6H2,1H3/t8?,9-/m1/s1.
What are the key properties of (3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one?
(3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one has a molecular weight of 187.24 g/mol, XLogP of -0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-hydroxy-3-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-2-one is sourced from PubChem (CID 54525823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).