(3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine

C16H21N — CID 101249564

IUPAC(3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine
SMILESC=CC[C@@H]1C(=C(C)C)N1[C@H](C)c1ccccc1
InChIInChI=1S/C16H21N/c1-5-9-15-16(12(2)3)17(15)13(4)14-10-7-6-8-11-14/h5-8,10-11,13,15H,1,9H2,2-4H3/t13-,15-,17?/m1/s1
InChIKeyXTKVZPKMFGIVBX-KQSHLBLPSA-N
MW227.35 g/mol
LogP4.30
Rot. Bonds4

About (3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine

(3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine (PubChem CID 101249564) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is (3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine.

Molecular Properties

Compound Name(3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine
PubChem CID101249564
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name(3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine
SMILESC=CC[C@@H]1C(=C(C)C)N1[C@H](C)c1ccccc1
InChIInChI=1S/C16H21N/c1-5-9-15-16(12(2)3)17(15)13(4)14-10-7-6-8-11-14/h5-8,10-11,13,15H,1,9H2,2-4H3/t13-,15-,17?/m1/s1
InChIKeyXTKVZPKMFGIVBX-KQSHLBLPSA-N
XLogP4.30
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine?
The IUPAC name of (3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine (CID 101249564) is (3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine.
What is the SMILES notation for (3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine?
The canonical SMILES for (3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine is C=CC[C@@H]1C(=C(C)C)N1[C@H](C)c1ccccc1.
What is the InChIKey of (3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine?
The InChIKey is XTKVZPKMFGIVBX-KQSHLBLPSA-N. The full InChI is InChI=1S/C16H21N/c1-5-9-15-16(12(2)3)17(15)13(4)14-10-7-6-8-11-14/h5-8,10-11,13,15H,1,9H2,2-4H3/t13-,15-,17?/m1/s1.
What are the key properties of (3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine?
(3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine has a molecular weight of 227.35 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R)-1-phenylethyl]-2-propan-2-ylidene-3-prop-2-enylaziridine is sourced from PubChem (CID 101249564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).