tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate

C14H18BrN5O2 — CID 118498996

IUPACtert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(Br)nc1)Cc1nn[nH]n1
InChIInChI=1S/C14H18BrN5O2/c1-14(2,3)22-13(21)10(7-12-17-19-20-18-12)6-9-4-5-11(15)16-8-9/h4-5,8,10H,6-7H2,1-3H3,(H,17,18,19,20)/t10-/m1/s1
InChIKeyRWIQRFDULNNKBV-SNVBAGLBSA-N
MW368.24 g/mol
LogP2.10
Rot. Bonds5

About tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate

tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate (PubChem CID 118498996) has the molecular formula C14H18BrN5O2 and a molecular weight of 368.24 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate
PubChem CID118498996
Molecular FormulaC14H18BrN5O2
Molecular Weight368.24 g/mol
Exact Mass367.06
IUPAC Nametert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(Br)nc1)Cc1nn[nH]n1
InChIInChI=1S/C14H18BrN5O2/c1-14(2,3)22-13(21)10(7-12-17-19-20-18-12)6-9-4-5-11(15)16-8-9/h4-5,8,10H,6-7H2,1-3H3,(H,17,18,19,20)/t10-/m1/s1
InChIKeyRWIQRFDULNNKBV-SNVBAGLBSA-N
XLogP2.10
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate?
The IUPAC name of tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate (CID 118498996) is tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate?
The canonical SMILES for tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(Br)nc1)Cc1nn[nH]n1.
What is the InChIKey of tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate?
The InChIKey is RWIQRFDULNNKBV-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18BrN5O2/c1-14(2,3)22-13(21)10(7-12-17-19-20-18-12)6-9-4-5-11(15)16-8-9/h4-5,8,10H,6-7H2,1-3H3,(H,17,18,19,20)/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate?
tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate has a molecular weight of 368.24 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(6-bromo-3-pyridinyl)methyl]-3-(2H-tetrazol-5-yl)propanoate is sourced from PubChem (CID 118498996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).