tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate

C22H31N3O5 — CID 153497052

IUPACtert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1cc2n(c(=O)c1)CC1C[C@H]2CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H31N3O5/c1-22(2,3)30-21(28)23-11-14-8-15(13-23)18-9-16(10-19(26)25(18)12-14)24-7-5-6-17(24)20(27)29-4/h9-10,14-15,17H,5-8,11-13H2,1-4H3/t14?,15-,17-/m0/s1
InChIKeyRCBNHSNLVZDVJH-ZWBSKUQPSA-N
MW417.51 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate

tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate (PubChem CID 153497052) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
PubChem CID153497052
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nametert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1cc2n(c(=O)c1)CC1C[C@H]2CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H31N3O5/c1-22(2,3)30-21(28)23-11-14-8-15(13-23)18-9-16(10-19(26)25(18)12-14)24-7-5-6-17(24)20(27)29-4/h9-10,14-15,17H,5-8,11-13H2,1-4H3/t14?,15-,17-/m0/s1
InChIKeyRCBNHSNLVZDVJH-ZWBSKUQPSA-N
XLogP2.34
TPSA81.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate with MolForge

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Related Compounds

tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 146646843
tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 146646578
tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 153497009
tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 153497010
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate
CID 6576117
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
CID 96706561
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl 4-(2-methoxycarbonylpyrrolidin-1-yl)-3-methylpiperidine-1-carboxylate
CID 134324883
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
CID 139616358

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The IUPAC name of tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate (CID 153497052) is tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate.
What is the SMILES notation for tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The canonical SMILES for tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate is COC(=O)[C@@H]1CCCN1c1cc2n(c(=O)c1)CC1C[C@H]2CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The InChIKey is RCBNHSNLVZDVJH-ZWBSKUQPSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-22(2,3)30-21(28)23-11-14-8-15(13-23)18-9-16(10-19(26)25(18)12-14)24-7-5-6-17(24)20(27)29-4/h9-10,14-15,17H,5-8,11-13H2,1-4H3/t14?,15-,17-/m0/s1.
What are the key properties of tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate is sourced from PubChem (CID 153497052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).