3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

C8H14ClNO2 — CID 61409554

IUPAC3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCCC1CO
InChIInChI=1S/C8H14ClNO2/c9-4-3-8(12)10-5-1-2-7(10)6-11/h7,11H,1-6H2
InChIKeyZOOVMXQSXJWMGG-UHFFFAOYSA-N
MW191.66 g/mol
LogP0.60
Rot. Bonds3

About 3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 61409554) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is 3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID61409554
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCCl)N1CCCC1CO
InChIInChI=1S/C8H14ClNO2/c9-4-3-8(12)10-5-1-2-7(10)6-11/h7,11H,1-6H2
InChIKeyZOOVMXQSXJWMGG-UHFFFAOYSA-N
XLogP0.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylbutan-1-one
CID 146330782
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10679035
1-[2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 14788288
2-ethoxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61410962
[3-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]phosphonic acid
CID 145330653
2-bromo-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 63680489
6-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 53399018
2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 79028766
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 66261434

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one (CID 61409554) is 3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCCl)N1CCCC1CO.
What is the InChIKey of 3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is ZOOVMXQSXJWMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2/c9-4-3-8(12)10-5-1-2-7(10)6-11/h7,11H,1-6H2.
What are the key properties of 3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one?
3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 191.66 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 61409554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).