methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate

C17H21NO5 — CID 11130971

IUPACmethyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate
SMILESCOC(=O)C#C[C@H]([C@H]1COC(C)(C)O1)N(O)Cc1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2)22-12-15(23-17)14(9-10-16(19)21-3)18(20)11-13-7-5-4-6-8-13/h4-8,14-15,20H,11-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyWZDZIYHASWLKTB-HUUCEWRRSA-N
MW319.36 g/mol
LogP1.57
Rot. Bonds4

About methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate

methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate (PubChem CID 11130971) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate.

Molecular Properties

Compound Namemethyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate
PubChem CID11130971
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate
SMILESCOC(=O)C#C[C@H]([C@H]1COC(C)(C)O1)N(O)Cc1ccccc1
InChIInChI=1S/C17H21NO5/c1-17(2)22-12-15(23-17)14(9-10-16(19)21-3)18(20)11-13-7-5-4-6-8-13/h4-8,14-15,20H,11-12H2,1-3H3/t14-,15-/m1/s1
InChIKeyWZDZIYHASWLKTB-HUUCEWRRSA-N
XLogP1.57
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate with MolForge

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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
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 10859717
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11012190
(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-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 100980610
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
(3aS,4R,5R,6R,6aR)-5-benzyl-2,2,6-trimethyl-5-oxido-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10566371
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10588580
(3aR,4S,6R,6aS)-5-benzyl-2,2,4,6-tetramethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10612582
(3aS,4R,6R,6aR)-5-benzyl-2,2,4,6-tetramethyl-5-oxido-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10660164

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate?
The IUPAC name of methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate (CID 11130971) is methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate.
What is the SMILES notation for methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate?
The canonical SMILES for methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate is COC(=O)C#C[C@H]([C@H]1COC(C)(C)O1)N(O)Cc1ccccc1.
What is the InChIKey of methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate?
The InChIKey is WZDZIYHASWLKTB-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H21NO5/c1-17(2)22-12-15(23-17)14(9-10-16(19)21-3)18(20)11-13-7-5-4-6-8-13/h4-8,14-15,20H,11-12H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate?
methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate has a molecular weight of 319.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-ynoate is sourced from PubChem (CID 11130971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).