2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone

C10H17ClN2O3 — CID 146102184

IUPAC2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN([C@@H]2COC[C@H]2O)CC1
InChIInChI=1S/C10H17ClN2O3/c11-5-10(15)13-3-1-12(2-4-13)8-6-16-7-9(8)14/h8-9,14H,1-7H2/t8-,9-/m1/s1
InChIKeyMRCTUCOUBOUGQC-RKDXNWHRSA-N
MW248.71 g/mol
LogP-0.87
Rot. Bonds2

About 2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone

2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone (PubChem CID 146102184) has the molecular formula C10H17ClN2O3 and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone
PubChem CID146102184
Molecular FormulaC10H17ClN2O3
Molecular Weight248.71 g/mol
Exact Mass248.09
IUPAC Name2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone
SMILESO=C(CCl)N1CCN([C@@H]2COC[C@H]2O)CC1
InChIInChI=1S/C10H17ClN2O3/c11-5-10(15)13-3-1-12(2-4-13)8-6-16-7-9(8)14/h8-9,14H,1-7H2/t8-,9-/m1/s1
InChIKeyMRCTUCOUBOUGQC-RKDXNWHRSA-N
XLogP-0.87
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone (CID 146102184) is 2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone is O=C(CCl)N1CCN([C@@H]2COC[C@H]2O)CC1.
What is the InChIKey of 2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone?
The InChIKey is MRCTUCOUBOUGQC-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H17ClN2O3/c11-5-10(15)13-3-1-12(2-4-13)8-6-16-7-9(8)14/h8-9,14H,1-7H2/t8-,9-/m1/s1.
What are the key properties of 2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone has a molecular weight of 248.71 g/mol, XLogP of -0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(3R,4S)-4-hydroxyoxolan-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 146102184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).