(1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol

C10H18ClNO2 — CID 59040605

IUPAC(1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol
SMILESC=C[C@H](Cl)[C@@H](O)[C@@H]1COC(C)(C)N1C
InChIInChI=1S/C10H18ClNO2/c1-5-7(11)9(13)8-6-14-10(2,3)12(8)4/h5,7-9,13H,1,6H2,2-4H3/t7-,8-,9+/m0/s1
InChIKeyZYBSOMPBTREHEE-XHNCKOQMSA-N
MW219.71 g/mol
LogP1.21
Rot. Bonds3

About (1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol

(1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol (PubChem CID 59040605) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is (1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol
PubChem CID59040605
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name(1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol
SMILESC=C[C@H](Cl)[C@@H](O)[C@@H]1COC(C)(C)N1C
InChIInChI=1S/C10H18ClNO2/c1-5-7(11)9(13)8-6-14-10(2,3)12(8)4/h5,7-9,13H,1,6H2,2-4H3/t7-,8-,9+/m0/s1
InChIKeyZYBSOMPBTREHEE-XHNCKOQMSA-N
XLogP1.21
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol?
The IUPAC name of (1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol (CID 59040605) is (1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol.
What is the SMILES notation for (1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol?
The canonical SMILES for (1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol is C=C[C@H](Cl)[C@@H](O)[C@@H]1COC(C)(C)N1C.
What is the InChIKey of (1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol?
The InChIKey is ZYBSOMPBTREHEE-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-5-7(11)9(13)8-6-14-10(2,3)12(8)4/h5,7-9,13H,1,6H2,2-4H3/t7-,8-,9+/m0/s1.
What are the key properties of (1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol?
(1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol has a molecular weight of 219.71 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-chloro-1-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]but-3-en-1-ol is sourced from PubChem (CID 59040605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).