tert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate

C14H17N5O3 — CID 175750684

IUPACtert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate
SMILESCC(C)(C)OC(=O)NC(=O)c1cnn2c3c(cnc12)CCN3
InChIInChI=1S/C14H17N5O3/c1-14(2,3)22-13(21)18-12(20)9-7-17-19-10-8(4-5-15-10)6-16-11(9)19/h6-7,15H,4-5H2,1-3H3,(H,18,20,21)
InChIKeyTXLBTVRZVUXHNA-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.36
Rot. Bonds1

About tert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate

tert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate (PubChem CID 175750684) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is tert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate
PubChem CID175750684
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Nametert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate
SMILESCC(C)(C)OC(=O)NC(=O)c1cnn2c3c(cnc12)CCN3
InChIInChI=1S/C14H17N5O3/c1-14(2,3)22-13(21)18-12(20)9-7-17-19-10-8(4-5-15-10)6-16-11(9)19/h6-7,15H,4-5H2,1-3H3,(H,18,20,21)
InChIKeyTXLBTVRZVUXHNA-UHFFFAOYSA-N
XLogP1.36
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl N-[(2R)-2-[(5-amino-6-methoxy-3-pyridinyl)methoxy]propyl]-N-(7-chloro-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate
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tert-butyl N-[2-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-6-yl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate?
The IUPAC name of tert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate (CID 175750684) is tert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate.
What is the SMILES notation for tert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate?
The canonical SMILES for tert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate is CC(C)(C)OC(=O)NC(=O)c1cnn2c3c(cnc12)CCN3.
What is the InChIKey of tert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate?
The InChIKey is TXLBTVRZVUXHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-14(2,3)22-13(21)18-12(20)9-7-17-19-10-8(4-5-15-10)6-16-11(9)19/h6-7,15H,4-5H2,1-3H3,(H,18,20,21).
What are the key properties of tert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate?
tert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate has a molecular weight of 303.32 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carbonyl)carbamate is sourced from PubChem (CID 175750684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).