methyl (3S)-3-(tetrazol-1-yl)butanoate

C6H10N4O2 — CID 57463871

IUPACmethyl (3S)-3-(tetrazol-1-yl)butanoate
SMILESCOC(=O)C[C@H](C)n1cnnn1
InChIInChI=1S/C6H10N4O2/c1-5(3-6(11)12-2)10-4-7-8-9-10/h4-5H,3H2,1-2H3/t5-/m0/s1
InChIKeyCWYRPIHXCMXRAC-YFKPBYRVSA-N
MW170.17 g/mol
LogP-0.20
Rot. Bonds3

About methyl (3S)-3-(tetrazol-1-yl)butanoate

methyl (3S)-3-(tetrazol-1-yl)butanoate (PubChem CID 57463871) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is methyl (3S)-3-(tetrazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(tetrazol-1-yl)butanoate
PubChem CID57463871
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Namemethyl (3S)-3-(tetrazol-1-yl)butanoate
SMILESCOC(=O)C[C@H](C)n1cnnn1
InChIInChI=1S/C6H10N4O2/c1-5(3-6(11)12-2)10-4-7-8-9-10/h4-5H,3H2,1-2H3/t5-/m0/s1
InChIKeyCWYRPIHXCMXRAC-YFKPBYRVSA-N
XLogP-0.20
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(tetrazol-1-yl)butanoate?
The IUPAC name of methyl (3S)-3-(tetrazol-1-yl)butanoate (CID 57463871) is methyl (3S)-3-(tetrazol-1-yl)butanoate.
What is the SMILES notation for methyl (3S)-3-(tetrazol-1-yl)butanoate?
The canonical SMILES for methyl (3S)-3-(tetrazol-1-yl)butanoate is COC(=O)C[C@H](C)n1cnnn1.
What is the InChIKey of methyl (3S)-3-(tetrazol-1-yl)butanoate?
The InChIKey is CWYRPIHXCMXRAC-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-5(3-6(11)12-2)10-4-7-8-9-10/h4-5H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (3S)-3-(tetrazol-1-yl)butanoate?
methyl (3S)-3-(tetrazol-1-yl)butanoate has a molecular weight of 170.17 g/mol, XLogP of -0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(tetrazol-1-yl)butanoate is sourced from PubChem (CID 57463871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).