(1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol

C14H19NO — CID 71475357

IUPAC(1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C14H19NO/c1-3-7-14(16)13-10-15(13)11(2)12-8-5-4-6-9-12/h3-6,8-9,11,13-14,16H,1,7,10H2,2H3/t11-,13-,14-,15?/m1/s1
InChIKeyXRLKQPAVHIFJLD-XIBUKWPUSA-N
MW217.31 g/mol
LogP2.37
Rot. Bonds5

About (1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol

(1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol (PubChem CID 71475357) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol
PubChem CID71475357
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C14H19NO/c1-3-7-14(16)13-10-15(13)11(2)12-8-5-4-6-9-12/h3-6,8-9,11,13-14,16H,1,7,10H2,2H3/t11-,13-,14-,15?/m1/s1
InChIKeyXRLKQPAVHIFJLD-XIBUKWPUSA-N
XLogP2.37
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol?
The IUPAC name of (1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol (CID 71475357) is (1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol.
What is the SMILES notation for (1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol?
The canonical SMILES for (1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol is C=CC[C@@H](O)[C@H]1CN1[C@H](C)c1ccccc1.
What is the InChIKey of (1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol?
The InChIKey is XRLKQPAVHIFJLD-XIBUKWPUSA-N. The full InChI is InChI=1S/C14H19NO/c1-3-7-14(16)13-10-15(13)11(2)12-8-5-4-6-9-12/h3-6,8-9,11,13-14,16H,1,7,10H2,2H3/t11-,13-,14-,15?/m1/s1.
What are the key properties of (1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol?
(1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol has a molecular weight of 217.31 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol is sourced from PubChem (CID 71475357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).