methyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate

C20H27NO4S — CID 101053015

IUPACmethyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
SMILESC=C(CCCC)C(=C)[C@@H]1C[C@H](C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NO4S/c1-6-7-8-15(3)16(4)18-13-19(20(22)25-5)21(18)26(23,24)17-11-9-14(2)10-12-17/h9-12,18-19H,3-4,6-8,13H2,1-2,5H3/t18-,19+/m0/s1
InChIKeyQHOFPCFKQYZEQP-RBUKOAKNSA-N
MW377.51 g/mol
LogP3.60
Rot. Bonds8

About methyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate

methyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate (PubChem CID 101053015) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is methyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
PubChem CID101053015
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC Namemethyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
SMILESC=C(CCCC)C(=C)[C@@H]1C[C@H](C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NO4S/c1-6-7-8-15(3)16(4)18-13-19(20(22)25-5)21(18)26(23,24)17-11-9-14(2)10-12-17/h9-12,18-19H,3-4,6-8,13H2,1-2,5H3/t18-,19+/m0/s1
InChIKeyQHOFPCFKQYZEQP-RBUKOAKNSA-N
XLogP3.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
Methyl 4-methyl-2-(5-methylidene-1,1-dioxo-3,4-dihydro-1lambda6,2-benzothiazepin-2-yl)pentanoate
CID 16746544
1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 3-(4-fluoro-phenyl)-propyl ester
CID 44280791
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
Ethyl 1-[4-(fluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 69541866
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
N-Tosyl-l-proline methyl ester
CID 6542883
Methyl 1-(4-methylphenyl)sulfonyl-3-phenylaziridine-2-carboxylate
CID 11325007
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-phenyl-2-aziridinecarboxylate
CID 15710276
methyl (2R)-3-(cyclohexen-1-yl)-2-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 176425711
ethyl (5R)-5-fluoro-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 176439062

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate (CID 101053015) is methyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate is C=C(CCCC)C(=C)[C@@H]1C[C@H](C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
The InChIKey is QHOFPCFKQYZEQP-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-6-7-8-15(3)16(4)18-13-19(20(22)25-5)21(18)26(23,24)17-11-9-14(2)10-12-17/h9-12,18-19H,3-4,6-8,13H2,1-2,5H3/t18-,19+/m0/s1.
What are the key properties of methyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate?
methyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate has a molecular weight of 377.51 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-(3-methylidenehept-1-en-2-yl)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate is sourced from PubChem (CID 101053015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).