ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate

C12H19N5O3S — CID 2359345

IUPACethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)CSc2nnnn2C)C1
InChIInChI=1S/C12H19N5O3S/c1-3-20-11(19)9-5-4-6-17(7-9)10(18)8-21-12-13-14-15-16(12)2/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeySKSRDZGMVCJFSO-SECBINFHSA-N
MW313.38 g/mol
LogP0.10
Rot. Bonds5

About ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 2359345) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate
PubChem CID2359345
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Nameethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)CSc2nnnn2C)C1
InChIInChI=1S/C12H19N5O3S/c1-3-20-11(19)9-5-4-6-17(7-9)10(18)8-21-12-13-14-15-16(12)2/h9H,3-8H2,1-2H3/t9-/m1/s1
InChIKeySKSRDZGMVCJFSO-SECBINFHSA-N
XLogP0.10
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 55429800
ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 42739330
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9231101
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9231098
ethyl 1-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 60542658
ethyl 1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]piperidine-3-carboxylate
CID 115458921
ethyl 1-(2-cyclopropylacetyl)piperidine-3-carboxylate
CID 43424044
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 18894936
ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
CID 42730612
ethyl 1-[2-(tetrazol-1-yl)acetyl]piperidine-3-carboxylate
CID 43406985
ethyl (3S)-1-[2-[5-(pyrrolidin-1-ylmethyl)tetrazol-1-yl]acetyl]piperidine-3-carboxylate
CID 42516187

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate (CID 2359345) is ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nnnn2C)C1.
What is the InChIKey of ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is SKSRDZGMVCJFSO-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-3-20-11(19)9-5-4-6-17(7-9)10(18)8-21-12-13-14-15-16(12)2/h9H,3-8H2,1-2H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 2359345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).