ethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate

C10H14ClN3O2S — CID 80611294

IUPACethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1nnc(Cl)s1
InChIInChI=1S/C10H14ClN3O2S/c1-2-16-9(15)7-4-3-5-14(7)6-8-12-13-10(11)17-8/h7H,2-6H2,1H3
InChIKeyVRTFMMBBNAVGFB-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.72
Rot. Bonds4

About ethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate

ethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 80611294) has the molecular formula C10H14ClN3O2S and a molecular weight of 275.76 g/mol. Its IUPAC name is ethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID80611294
Molecular FormulaC10H14ClN3O2S
Molecular Weight275.76 g/mol
Exact Mass275.05
IUPAC Nameethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1nnc(Cl)s1
InChIInChI=1S/C10H14ClN3O2S/c1-2-16-9(15)7-4-3-5-14(7)6-8-12-13-10(11)17-8/h7H,2-6H2,1H3
InChIKeyVRTFMMBBNAVGFB-UHFFFAOYSA-N
XLogP1.72
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
ethyl 1-[(3,6-dichloro-2-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 62892694
ethyl 1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]pyrrolidine-2-carboxylate
CID 79771652
ethyl (2R)-1-chloropiperidine-2-carboxylate
CID 124514605
1-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrrolidine-2-carboxamide
CID 80606665
ethyl 1-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylate
CID 62028172
ethyl 1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidine-2-carboxylate
CID 79556178
ethyl 1-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperidine-2-carboxylate
CID 2845776
1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidine-2-carboxylic acid
CID 122558218
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
3-[1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 80609340

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate (CID 80611294) is ethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1Cc1nnc(Cl)s1.
What is the InChIKey of ethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is VRTFMMBBNAVGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2S/c1-2-16-9(15)7-4-3-5-14(7)6-8-12-13-10(11)17-8/h7H,2-6H2,1H3.
What are the key properties of ethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate?
ethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 275.76 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 80611294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).