[8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid

C14H21N5O3 — CID 90219093

IUPAC[8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
SMILESO=C(O)NC1CC2CCC(C1)N2C(=O)CCCc1cn[nH]n1
InChIInChI=1S/C14H21N5O3/c20-13(3-1-2-9-8-15-18-17-9)19-11-4-5-12(19)7-10(6-11)16-14(21)22/h8,10-12,16H,1-7H2,(H,21,22)(H,15,17,18)
InChIKeyVQVRSCDDCYSAGZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.92
Rot. Bonds5

About [8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid

[8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (PubChem CID 90219093) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is [8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.

Molecular Properties

Compound Name[8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
PubChem CID90219093
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name[8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
SMILESO=C(O)NC1CC2CCC(C1)N2C(=O)CCCc1cn[nH]n1
InChIInChI=1S/C14H21N5O3/c20-13(3-1-2-9-8-15-18-17-9)19-11-4-5-12(19)7-10(6-11)16-14(21)22/h8,10-12,16H,1-7H2,(H,21,22)(H,15,17,18)
InChIKeyVQVRSCDDCYSAGZ-UHFFFAOYSA-N
XLogP0.92
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The IUPAC name of [8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (CID 90219093) is [8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.
What is the SMILES notation for [8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The canonical SMILES for [8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is O=C(O)NC1CC2CCC(C1)N2C(=O)CCCc1cn[nH]n1.
What is the InChIKey of [8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The InChIKey is VQVRSCDDCYSAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c20-13(3-1-2-9-8-15-18-17-9)19-11-4-5-12(19)7-10(6-11)16-14(21)22/h8,10-12,16H,1-7H2,(H,21,22)(H,15,17,18).
What are the key properties of [8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
[8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid has a molecular weight of 307.35 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-(2H-triazol-4-yl)butanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is sourced from PubChem (CID 90219093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).