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

C9H16ClNO2 — CID 107216553

IUPAC4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CCC[C@@H]1CO
InChIInChI=1S/C9H16ClNO2/c10-5-1-4-9(13)11-6-2-3-8(11)7-12/h8,12H,1-7H2/t8-/m1/s1
InChIKeyXOUGKBRYUBAVRP-MRVPVSSYSA-N
MW205.68 g/mol
LogP0.99
Rot. Bonds4

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

4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 107216553) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID107216553
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCCl)N1CCC[C@@H]1CO
InChIInChI=1S/C9H16ClNO2/c10-5-1-4-9(13)11-6-2-3-8(11)7-12/h8,12H,1-7H2/t8-/m1/s1
InChIKeyXOUGKBRYUBAVRP-MRVPVSSYSA-N
XLogP0.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 50.99
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

3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409554
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
6-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]hexan-1-one
CID 53399018
4-chloro-1-(2-ethylpiperidin-1-yl)butan-1-one
CID 3613562
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717
4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578
5-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 107908372
1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
CID 63395936
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
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one (CID 107216553) is 4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one is O=C(CCCCl)N1CCC[C@@H]1CO.
What is the InChIKey of 4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is XOUGKBRYUBAVRP-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c10-5-1-4-9(13)11-6-2-3-8(11)7-12/h8,12H,1-7H2/t8-/m1/s1.
What are the key properties of 4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one?
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 205.68 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 107216553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).