ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

C10H13BrN2O2S — CID 79399934

IUPACethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1nc(Br)cs1
InChIInChI=1S/C10H13BrN2O2S/c1-2-15-9(14)7-4-3-5-13(7)10-12-8(11)6-16-10/h6-7H,2-5H2,1H3
InChIKeyHHQUHSRJJASGMJ-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.44
Rot. Bonds3

About ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (PubChem CID 79399934) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
PubChem CID79399934
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC Nameethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1nc(Br)cs1
InChIInChI=1S/C10H13BrN2O2S/c1-2-15-9(14)7-4-3-5-13(7)10-12-8(11)6-16-10/h6-7H,2-5H2,1H3
InChIKeyHHQUHSRJJASGMJ-UHFFFAOYSA-N
XLogP2.44
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-bromo-1,3-thiazol-2-yl)piperidin-2-yl]ethanone
CID 79399962
ethyl 1-(3-ethyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylate
CID 65274919
ethyl 1-(1,3-benzothiazol-2-yl)piperidine-2-carboxylate
CID 18721820
methyl 1-(4-methyl-1,3-thiazol-2-yl)piperidine-2-carboxylate
CID 115538300
ethyl 1-(6-methoxy-2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 66333084
ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79718437
ethyl 2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1,3-thiazole-4-carboxylate
CID 102729075
ethyl 1-(3-propyl-1,2,4-thiadiazol-5-yl)piperidine-2-carboxylate
CID 113331456
ethyl 1-(5-bromo-3-chloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 103583949
ethyl 1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 136989684
ethyl 1-(5,6-diethyl-1,2,4-triazin-3-yl)pyrrolidine-2-carboxylate
CID 114985351
ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate
CID 103519790

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (CID 79399934) is ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1nc(Br)cs1.
What is the InChIKey of ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is HHQUHSRJJASGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c1-2-15-9(14)7-4-3-5-13(7)10-12-8(11)6-16-10/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 305.20 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 79399934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).