(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine

C14H23NO2 — CID 11322345

IUPAC(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine
SMILESC=CCN[C@@H](CC=C)[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C14H23NO2/c1-6-9-11(15-10-7-2)13-12(8-3)16-14(4,5)17-13/h6-8,11-13,15H,1-3,9-10H2,4-5H3/t11-,12+,13-/m0/s1
InChIKeySYXDBXNWVOBGHV-XQQFMLRXSA-N
MW237.34 g/mol
LogP2.41
Rot. Bonds7

About (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine

(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine (PubChem CID 11322345) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine
PubChem CID11322345
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine
SMILESC=CCN[C@@H](CC=C)[C@@H]1OC(C)(C)O[C@@H]1C=C
InChIInChI=1S/C14H23NO2/c1-6-9-11(15-10-7-2)13-12(8-3)16-14(4,5)17-13/h6-8,11-13,15H,1-3,9-10H2,4-5H3/t11-,12+,13-/m0/s1
InChIKeySYXDBXNWVOBGHV-XQQFMLRXSA-N
XLogP2.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine?
The IUPAC name of (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine (CID 11322345) is (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine.
What is the SMILES notation for (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine?
The canonical SMILES for (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine is C=CCN[C@@H](CC=C)[C@@H]1OC(C)(C)O[C@@H]1C=C.
What is the InChIKey of (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine?
The InChIKey is SYXDBXNWVOBGHV-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H23NO2/c1-6-9-11(15-10-7-2)13-12(8-3)16-14(4,5)17-13/h6-8,11-13,15H,1-3,9-10H2,4-5H3/t11-,12+,13-/m0/s1.
What are the key properties of (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine?
(1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine has a molecular weight of 237.34 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-prop-2-enylbut-3-en-1-amine is sourced from PubChem (CID 11322345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).