ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate

C17H30N2O4S — CID 162497387

IUPACditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(CS)CN(C(=O)OC(C)(C)C)[C@H]2C[C@H]21
InChIInChI=1S/C17H30N2O4S/c1-16(2,3)22-14(20)18-8-11(10-24)9-19(13-7-12(13)18)15(21)23-17(4,5)6/h11-13,24H,7-10H2,1-6H3/t11?,12-,13+
InChIKeyXVJQOAMRCNTBNZ-YHWZYXNKSA-N
MW358.50 g/mol
LogP3.16
Rot. Bonds1

About ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate

ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate (PubChem CID 162497387) has the molecular formula C17H30N2O4S and a molecular weight of 358.50 g/mol. Its IUPAC name is ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate
PubChem CID162497387
Molecular FormulaC17H30N2O4S
Molecular Weight358.50 g/mol
Exact Mass358.19
IUPAC Nameditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(CS)CN(C(=O)OC(C)(C)C)[C@H]2C[C@H]21
InChIInChI=1S/C17H30N2O4S/c1-16(2,3)22-14(20)18-8-11(10-24)9-19(13-7-12(13)18)15(21)23-17(4,5)6/h11-13,24H,7-10H2,1-6H3/t11?,12-,13+
InChIKeyXVJQOAMRCNTBNZ-YHWZYXNKSA-N
XLogP3.16
TPSA59.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate with MolForge

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Related Compounds

tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248
(1R,4R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-4-carboxylic acid
CID 124710107
tert-butyl 7-(sulfanylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937337
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl (2R,4S)-4-amino-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 131124333
tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 130337237
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl 3-hydroxy-6-azabicyclo[3.2.0]heptane-6-carboxylate
CID 58739344
tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate
CID 90244791
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate?
The IUPAC name of ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate (CID 162497387) is ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate.
What is the SMILES notation for ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate?
The canonical SMILES for ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate is CC(C)(C)OC(=O)N1CC(CS)CN(C(=O)OC(C)(C)C)[C@H]2C[C@H]21.
What is the InChIKey of ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate?
The InChIKey is XVJQOAMRCNTBNZ-YHWZYXNKSA-N. The full InChI is InChI=1S/C17H30N2O4S/c1-16(2,3)22-14(20)18-8-11(10-24)9-19(13-7-12(13)18)15(21)23-17(4,5)6/h11-13,24H,7-10H2,1-6H3/t11?,12-,13+.
What are the key properties of ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate?
ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate has a molecular weight of 358.50 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (1R,7S)-4-(sulfanylmethyl)-2,6-diazabicyclo[5.1.0]octane-2,6-dicarboxylate is sourced from PubChem (CID 162497387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).