ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate

C18H19N5O2 — CID 41068641

IUPACethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nnnc2[C@@H](NC)c2ccccc2)cc1
InChIInChI=1S/C18H19N5O2/c1-3-25-18(24)14-9-11-15(12-10-14)23-17(20-21-22-23)16(19-2)13-7-5-4-6-8-13/h4-12,16,19H,3H2,1-2H3/t16-/m0/s1
InChIKeyPGMPNZJAURTERQ-INIZCTEOSA-N
MW337.38 g/mol
LogP2.15
Rot. Bonds6

About ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate

ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate (PubChem CID 41068641) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate
PubChem CID41068641
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Nameethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nnnc2[C@@H](NC)c2ccccc2)cc1
InChIInChI=1S/C18H19N5O2/c1-3-25-18(24)14-9-11-15(12-10-14)23-17(20-21-22-23)16(19-2)13-7-5-4-6-8-13/h4-12,16,19H,3H2,1-2H3/t16-/m0/s1
InChIKeyPGMPNZJAURTERQ-INIZCTEOSA-N
XLogP2.15
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate (CID 41068641) is ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nnnc2[C@@H](NC)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate?
The InChIKey is PGMPNZJAURTERQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-3-25-18(24)14-9-11-15(12-10-14)23-17(20-21-22-23)16(19-2)13-7-5-4-6-8-13/h4-12,16,19H,3H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate?
ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate has a molecular weight of 337.38 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(S)-methylamino(phenyl)methyl]tetrazol-1-yl]benzoate is sourced from PubChem (CID 41068641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).