ethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate

C20H27N5O4 — CID 47038973

IUPACethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(Cc2cccc(OC)c2)n2nnnc2C)C1
InChIInChI=1S/C20H27N5O4/c1-4-29-20(27)16-8-6-10-24(13-16)19(26)18(25-14(2)21-22-23-25)12-15-7-5-9-17(11-15)28-3/h5,7,9,11,16,18H,4,6,8,10,12-13H2,1-3H3
InChIKeyQBPYXTIGNOOCIG-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.58
Rot. Bonds7

About ethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate

ethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate (PubChem CID 47038973) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is ethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate
PubChem CID47038973
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Nameethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(Cc2cccc(OC)c2)n2nnnc2C)C1
InChIInChI=1S/C20H27N5O4/c1-4-29-20(27)16-8-6-10-24(13-16)19(26)18(25-14(2)21-22-23-25)12-15-7-5-9-17(11-15)28-3/h5,7,9,11,16,18H,4,6,8,10,12-13H2,1-3H3
InChIKeyQBPYXTIGNOOCIG-UHFFFAOYSA-N
XLogP1.58
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 47041474
(2S)-3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)-N-propan-2-ylpropanamide
CID 94027742
ethyl (3S)-1-[(2R)-2-[[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoyl]piperidine-3-carboxylate
CID 93140691
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one
CID 111561044
1-[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166807
1-(4-aminopiperidin-1-yl)-3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propan-1-one;hydrochloride
CID 119374164
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(5-methyltetrazol-1-yl)-3-phenylpropan-1-one
CID 119647333
ethyl (3R)-1-[[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylate
CID 7543946
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
ethyl 1-[1-[(3-methoxyphenyl)methyl]-3,5-dimethyl-4-morpholin-4-ylpyrrole-2-carbonyl]piperidine-3-carboxylate
CID 42789754
ethyl (3R)-1-[2-[[1,3-benzodioxol-5-ylmethyl-[(3-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 98364656
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate (CID 47038973) is ethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(Cc2cccc(OC)c2)n2nnnc2C)C1.
What is the InChIKey of ethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate?
The InChIKey is QBPYXTIGNOOCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-4-29-20(27)16-8-6-10-24(13-16)19(26)18(25-14(2)21-22-23-25)12-15-7-5-9-17(11-15)28-3/h5,7,9,11,16,18H,4,6,8,10,12-13H2,1-3H3.
What are the key properties of ethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate?
ethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 1.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-methoxyphenyl)-2-(5-methyltetrazol-1-yl)propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 47038973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).