(1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol

C17H23NO — CID 100979767

IUPAC(1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol
SMILESCCCCC#C[C@@H](O)[C@H]1CN1[C@@H](C)c1ccccc1
InChIInChI=1S/C17H23NO/c1-3-4-5-9-12-17(19)16-13-18(16)14(2)15-10-7-6-8-11-15/h6-8,10-11,14,16-17,19H,3-5,13H2,1-2H3/t14-,16+,17+,18?/m0/s1
InChIKeyZNECKKLIYBAQJR-PKWDIUTOSA-N
MW257.38 g/mol
LogP2.99
Rot. Bonds5

About (1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol

(1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol (PubChem CID 100979767) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol
PubChem CID100979767
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol
SMILESCCCCC#C[C@@H](O)[C@H]1CN1[C@@H](C)c1ccccc1
InChIInChI=1S/C17H23NO/c1-3-4-5-9-12-17(19)16-13-18(16)14(2)15-10-7-6-8-11-15/h6-8,10-11,14,16-17,19H,3-5,13H2,1-2H3/t14-,16+,17+,18?/m0/s1
InChIKeyZNECKKLIYBAQJR-PKWDIUTOSA-N
XLogP2.99
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(R)-phenyl-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]methanol
CID 134930781
2-phenyl-1-[1-[(1S)-1-phenylethyl]aziridin-2-yl]ethanol
CID 142660938
CID 11984519
CID 11984519
(1R)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-en-1-ol
CID 12027951
(1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol
CID 71475357
ethyl (3S)-3-hydroxy-3-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
CID 11076293
ethyl (3S)-3-hydroxy-3-[(2S)-1-[(1S)-1-phenylethyl]aziridin-2-yl]propanoate
CID 11832258
(R)-(2-methylphenyl)-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]methanol
CID 10515991
1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]hexadecan-1-one
CID 11783983
methyl (2S,3S)-2,3-dihydroxy-3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propanoate
CID 138966686
1-butylsulfanylhept-2-ynylbenzene
CID 101226273
1,1-diphenylheptan-3-ol
CID 132530442

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol?
The IUPAC name of (1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol (CID 100979767) is (1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol.
What is the SMILES notation for (1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol?
The canonical SMILES for (1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol is CCCCC#C[C@@H](O)[C@H]1CN1[C@@H](C)c1ccccc1.
What is the InChIKey of (1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol?
The InChIKey is ZNECKKLIYBAQJR-PKWDIUTOSA-N. The full InChI is InChI=1S/C17H23NO/c1-3-4-5-9-12-17(19)16-13-18(16)14(2)15-10-7-6-8-11-15/h6-8,10-11,14,16-17,19H,3-5,13H2,1-2H3/t14-,16+,17+,18?/m0/s1.
What are the key properties of (1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol?
(1R)-1-[(2R)-1-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol has a molecular weight of 257.38 g/mol, XLogP of 2.99, 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-[(1S)-1-phenylethyl]aziridin-2-yl]hept-2-yn-1-ol is sourced from PubChem (CID 100979767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).