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

C18H25NO3 — CID 166449160

IUPAC(1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESC=C[C@H](O)C1OC(C)(C)OC1[C@@H](C=C)NCc1ccccc1
InChIInChI=1S/C18H25NO3/c1-5-14(19-12-13-10-8-7-9-11-13)16-17(15(20)6-2)22-18(3,4)21-16/h5-11,14-17,19-20H,1-2,12H2,3-4H3/t14-,15+,16?,17?/m1/s1
InChIKeyYXZQUDNTAOEFBR-XNIRIUNOSA-N
MW303.40 g/mol
LogP2.40
Rot. Bonds7

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

(1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (PubChem CID 166449160) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
PubChem CID166449160
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
SMILESC=C[C@H](O)C1OC(C)(C)OC1[C@@H](C=C)NCc1ccccc1
InChIInChI=1S/C18H25NO3/c1-5-14(19-12-13-10-8-7-9-11-13)16-17(15(20)6-2)22-18(3,4)21-16/h5-11,14-17,19-20H,1-2,12H2,3-4H3/t14-,15+,16?,17?/m1/s1
InChIKeyYXZQUDNTAOEFBR-XNIRIUNOSA-N
XLogP2.40
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(Benzylamino)cyclohex-4-ene-1,2,3-triol
CID 44399355
(5RS,6SR)-2,2-dimethyl-6-{[(1S)-1-phenylethyl]amino}-1,3-dioxepan-5-ol
CID 58158434
(2R,3R,4S)-2-[[[(1R)-2-methoxy-1-phenylethyl]amino]methyl]pyrrolidine-3,4-diol
CID 11277122
(2R,3R,4S)-2-[[(2-methoxy-1-phenylethyl)amino]methyl]pyrrolidine-3,4-diol
CID 44398310
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(3-hydroxy-1-phenylpropyl)amino]methyl]oxolane-3,4-diol
CID 44585242
(1S,2S,3S,6R)-6-(benzylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 127036664
3-[(Benzylamino)methyl]-2-methyloxolan-3-ol
CID 86812318
(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
CID 11616876
(2R)-2-[(R)-(benzylamino)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3,3,3-trifluoropropan-1-ol
CID 134931243
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluoro-2-methylbut-2-en-1-amine
CID 135018026
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(5R,6S)-2,2-dimethyl-6-[[(1R)-1-phenylethyl]amino]-1,3-dioxepan-5-ol
CID 9838194

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The IUPAC name of (1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol (CID 166449160) is (1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol.
What is the SMILES notation for (1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The canonical SMILES for (1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is C=C[C@H](O)C1OC(C)(C)OC1[C@@H](C=C)NCc1ccccc1.
What is the InChIKey of (1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
The InChIKey is YXZQUDNTAOEFBR-XNIRIUNOSA-N. The full InChI is InChI=1S/C18H25NO3/c1-5-14(19-12-13-10-8-7-9-11-13)16-17(15(20)6-2)22-18(3,4)21-16/h5-11,14-17,19-20H,1-2,12H2,3-4H3/t14-,15+,16?,17?/m1/s1.
What are the key properties of (1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol?
(1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol has a molecular weight of 303.40 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-[(1R)-1-(benzylamino)prop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol is sourced from PubChem (CID 166449160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).