ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate

C16H26N6O3 — CID 42516187

IUPACethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cn2nnnc2CN2CCCC2)C1
InChIInChI=1S/C16H26N6O3/c1-2-25-16(24)13-6-5-9-21(10-13)15(23)12-22-14(17-18-19-22)11-20-7-3-4-8-20/h13H,2-12H2,1H3/t13-/m0/s1
InChIKeyHILJCVUCKTXMTP-ZDUSSCGKSA-N
MW350.42 g/mol
LogP0.07
Rot. Bonds6

About ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate (PubChem CID 42516187) has the molecular formula C16H26N6O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate
PubChem CID42516187
Molecular FormulaC16H26N6O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Nameethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)Cn2nnnc2CN2CCCC2)C1
InChIInChI=1S/C16H26N6O3/c1-2-25-16(24)13-6-5-9-21(10-13)15(23)12-22-14(17-18-19-22)11-20-7-3-4-8-20/h13H,2-12H2,1H3/t13-/m0/s1
InChIKeyHILJCVUCKTXMTP-ZDUSSCGKSA-N
XLogP0.07
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (3R)-1-[(1-propyltetrazol-5-yl)methyl]piperidine-3-carboxylate
CID 81337751
ethyl 4-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperazine-1-carboxylate
CID 42401938
2-[5-(azepan-1-ylmethyl)tetrazol-1-yl]-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 42565238
1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]ethanone
CID 45222283
ethyl 1-[2-(tetrazol-1-yl)acetyl]piperidine-3-carboxylate
CID 43406985
ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate
CID 115458921
ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 2359345
ethyl 1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-3-carboxylate
CID 110689806
ethyl (3R)-1-[(1-phenyltetrazol-5-yl)methyl]piperidine-3-carboxylate
CID 31314529
ethyl 1-(2-methoxyacetyl)piperidine-3-carboxylate
CID 4778007
ethyl 1-(2-piperazin-1-ylacetyl)piperidine-3-carboxylate
CID 43130738
ethyl 1-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetyl]piperidine-3-carboxylate
CID 55505863

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate (CID 42516187) is ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)Cn2nnnc2CN2CCCC2)C1.
What is the InChIKey of ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is HILJCVUCKTXMTP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N6O3/c1-2-25-16(24)13-6-5-9-21(10-13)15(23)12-22-14(17-18-19-22)11-20-7-3-4-8-20/h13H,2-12H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 42516187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).