[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

C19H25NO4 — CID 24805377

IUPAC[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESC#C[C@H](c1ccccc1)N(O)[C@@H](CC=C)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C19H25NO4/c1-5-10-16(18-17(13-21)23-19(3,4)24-18)20(22)15(6-2)14-11-8-7-9-12-14/h2,5,7-9,11-12,15-18,21-22H,1,10,13H2,3-4H3/t15-,16+,17-,18+/m1/s1
InChIKeyGEBITKVAOIPNPN-XDNAFOTISA-N
MW331.41 g/mol
LogP2.51
Rot. Bonds7

About [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 24805377) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID24805377
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESC#C[C@H](c1ccccc1)N(O)[C@@H](CC=C)[C@@H]1OC(C)(C)O[C@@H]1CO
InChIInChI=1S/C19H25NO4/c1-5-10-16(18-17(13-21)23-19(3,4)24-18)20(22)15(6-2)14-11-8-7-9-12-14/h2,5,7-9,11-12,15-18,21-22H,1,10,13H2,3-4H3/t15-,16+,17-,18+/m1/s1
InChIKeyGEBITKVAOIPNPN-XDNAFOTISA-N
XLogP2.51
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(2-phenylethynyl)-3,7-dihydrooxazepine
CID 12166712
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(3-methoxyprop-1-ynyl)-3,7-dihydrooxazepine
CID 12166713
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
[(3aR,4R,6R,6aR)-4-[benzyl(hydroxy)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 101165636
N-benzyl-N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 2753971
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-ynyl]hydroxylamine
CID 10980531
N-benzyl-N-[(R)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 11034346
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
CID 11065282

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 24805377) is [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is C#C[C@H](c1ccccc1)N(O)[C@@H](CC=C)[C@@H]1OC(C)(C)O[C@@H]1CO.
What is the InChIKey of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is GEBITKVAOIPNPN-XDNAFOTISA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-10-16(18-17(13-21)23-19(3,4)24-18)20(22)15(6-2)14-11-8-7-9-12-14/h2,5,7-9,11-12,15-18,21-22H,1,10,13H2,3-4H3/t15-,16+,17-,18+/m1/s1.
What are the key properties of [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 331.41 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylprop-2-ynyl]amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 24805377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).