tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate

C23H30N6O3 — CID 53341543

IUPACtert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C23H30N6O3/c1-23(2,3)32-22(31)28-10-4-5-18(28)21(30)27-11-7-15(8-12-27)29-14-26-17-13-25-20-16(19(17)29)6-9-24-20/h6,9,13-15,18H,4-5,7-8,10-12H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyBZDUXSXHPRPTFD-SFHVURJKSA-N
MW438.53 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 53341543) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID53341543
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Nametert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C23H30N6O3/c1-23(2,3)32-22(31)28-10-4-5-18(28)21(30)27-11-7-15(8-12-27)29-14-26-17-13-25-20-16(19(17)29)6-9-24-20/h6,9,13-15,18H,4-5,7-8,10-12H2,1-3H3,(H,24,25)/t18-/m0/s1
InChIKeyBZDUXSXHPRPTFD-SFHVURJKSA-N
XLogP3.48
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate;3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67346251
13-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]-5,7,10,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10-pentaen-12-one
CID 57405931
N-propan-2-yl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxamide
CID 58395435
2,2-dimethyl-3-oxo-3-[(3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]propanenitrile
CID 58394521
tert-butyl 2-[3-(benzimidazol-1-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 121193850
(2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 140566229
3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395032
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
3-[1-(2-methoxyethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394616
3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394819
tert-butyl 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
CID 136980222
1-[(3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]cyclobutane-1-carbonitrile
CID 58394644

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 53341543) is tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(n2cnc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is BZDUXSXHPRPTFD-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-23(2,3)32-22(31)28-10-4-5-18(28)21(30)27-11-7-15(8-12-27)29-14-26-17-13-25-20-16(19(17)29)6-9-24-20/h6,9,13-15,18H,4-5,7-8,10-12H2,1-3H3,(H,24,25)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53341543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).