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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Related Compounds

tert-butyl (2S,3S)-4-(4-bromophenyl)-2-propan-2-yl-3-(2H-tetrazol-5-yl)butanoate
CID 118500065
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-tetrazol-5-yl)propanoate
CID 139887175
tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate
CID 129240244
(2S)-2-[(1S)-2-(6-amino-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]-4,4-difluoropentanoic acid
CID 129264897
tert-butyl (2S,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125458790
tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
CID 103522430
tert-butyl (2S)-3-(6-bromo-3-pyridinyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate;methylboronic acid
CID 91240089
tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 44890957
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid
CID 135756426
1-O-[(6-bromo-3-pyridinyl)methyl] 3-O-methyl 2,2-dimethylpropanedioate
CID 90712601
(2S)-6-methoxy-2-(2H-tetrazol-5-ylmethyl)hexanoic acid
CID 144957467
3-(6-bromo-3-pyridinyl)-2-methylpropan-1-ol
CID 87844869

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).