tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate

C24H34N2O7S — CID 174158120

IUPACtert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(S(=O)(=O)c2ccc(OC[C@H]3C[C@H](C)N(C(=O)OC(C)(C)C)C3)cc2)C1
InChIInChI=1S/C24H34N2O7S/c1-6-11-31-22(27)25-14-21(15-25)34(29,30)20-9-7-19(8-10-20)32-16-18-12-17(2)26(13-18)23(28)33-24(3,4)5/h6-10,17-18,21H,1,11-16H2,2-5H3/t17-,18-/m0/s1
InChIKeyXBXRBMQGTASTPJ-ROUUACIJSA-N
MW494.61 g/mol
LogP3.49
Rot. Bonds7

About tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 174158120) has the molecular formula C24H34N2O7S and a molecular weight of 494.61 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID174158120
Molecular FormulaC24H34N2O7S
Molecular Weight494.61 g/mol
Exact Mass494.21
IUPAC Nametert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(S(=O)(=O)c2ccc(OC[C@H]3C[C@H](C)N(C(=O)OC(C)(C)C)C3)cc2)C1
InChIInChI=1S/C24H34N2O7S/c1-6-11-31-22(27)25-14-21(15-25)34(29,30)20-9-7-19(8-10-20)32-16-18-12-17(2)26(13-18)23(28)33-24(3,4)5/h6-10,17-18,21H,1,11-16H2,2-5H3/t17-,18-/m0/s1
InChIKeyXBXRBMQGTASTPJ-ROUUACIJSA-N
XLogP3.49
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate
CID 170958286
tert-butyl (2R,4S)-2-methyl-4-[(5-methyl-6-methylsulfonyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 170958040
tert-butyl (2S,5S)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 91188550
tert-butyl (2R,5R)-2-methyl-5-[[4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 59277671
tert-butyl 3-[(6-cyano-3-pyridinyl)sulfonyl]azetidine-1-carboxylate
CID 155230392
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495
tert-butyl 3-[[4-(4-methylsulfonylphenyl)phenoxy]methyl]azetidine-1-carboxylate;2,2,2-trifluoroethyl trifluoromethanesulfonate
CID 160984609
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
1-O-tert-butyl 2-O-prop-2-enyl (4S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 59123157
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
3-O-tert-butyl 7-O-prop-2-enyl 9-amino-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569421
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate (CID 174158120) is tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(S(=O)(=O)c2ccc(OC[C@H]3C[C@H](C)N(C(=O)OC(C)(C)C)C3)cc2)C1.
What is the InChIKey of tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is XBXRBMQGTASTPJ-ROUUACIJSA-N. The full InChI is InChI=1S/C24H34N2O7S/c1-6-11-31-22(27)25-14-21(15-25)34(29,30)20-9-7-19(8-10-20)32-16-18-12-17(2)26(13-18)23(28)33-24(3,4)5/h6-10,17-18,21H,1,11-16H2,2-5H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 494.61 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-methyl-4-[[4-(1-prop-2-enoxycarbonylazetidin-3-yl)sulfonylphenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 174158120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).