(1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

C12H22N2O3 — CID 23243804

IUPAC(1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESC=C[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1C1NCCCN1
InChIInChI=1S/C12H22N2O3/c1-4-8(15)9-10(17-12(2,3)16-9)11-13-6-5-7-14-11/h4,8-11,13-15H,1,5-7H2,2-3H3/t8-,9+,10+/m1/s1
InChIKeyLAQCRAQUMMIRJJ-UTLUCORTSA-N
MW242.32 g/mol
LogP-0.04
Rot. Bonds3

About (1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol

(1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (PubChem CID 23243804) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
PubChem CID23243804
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESC=C[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1C1NCCCN1
InChIInChI=1S/C12H22N2O3/c1-4-8(15)9-10(17-12(2,3)16-9)11-13-6-5-7-14-11/h4,8-11,13-15H,1,5-7H2,2-3H3/t8-,9+,10+/m1/s1
InChIKeyLAQCRAQUMMIRJJ-UTLUCORTSA-N
XLogP-0.04
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 166449238
(1R)-1-[(4S,5R)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11395412
1-(2,2,5-trimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 14039904
(1R)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 101190281
5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 166449162
(1R)-1-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11286917
(1R)-1-[(4S,5S)-5-[(S)-hydroxy(phenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71559956
(4S,5R)-5-[(1S)-1-hydroxyprop-2-enyl]-N-methoxy-N,2,2-trimethyl-1,3-dioxolane-4-carboxamide
CID 164675424
[(4R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 134840498
1-piperidin-2-ylprop-2-en-1-ol
CID 106634606
(4S,5R)-4-[(1S)-1-bromoprop-2-enyl]-2,2,5-trimethyl-1,3-dioxolane
CID 10728434
(4S,5R)-5-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl chloride
CID 102223369

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The IUPAC name of (1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (CID 23243804) is (1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.
What is the SMILES notation for (1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The canonical SMILES for (1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is C=C[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1C1NCCCN1.
What is the InChIKey of (1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The InChIKey is LAQCRAQUMMIRJJ-UTLUCORTSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-8(15)9-10(17-12(2,3)16-9)11-13-6-5-7-14-11/h4,8-11,13-15H,1,5-7H2,2-3H3/t8-,9+,10+/m1/s1.
What are the key properties of (1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
(1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol has a molecular weight of 242.32 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S,5R)-5-(1,3-diazinan-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is sourced from PubChem (CID 23243804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).