trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate

C11H11FN2O3S — CID 166431107

IUPACtrans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate
SMILESC=C(F)C(=O)Nc1nc([C@@H]2C[C@H]2C(=O)OC)cs1
InChIInChI=1S/C11H11FN2O3S/c1-5(12)9(15)14-11-13-8(4-18-11)6-3-7(6)10(16)17-2/h4,6-7H,1,3H2,2H3,(H,13,14,15)/t6-,7-/m1/s1
InChIKeyKWQWYGFMFLDQNZ-RNFRBKRXSA-N
MW270.29 g/mol
LogP1.84
Rot. Bonds4

About trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate (PubChem CID 166431107) has the molecular formula C11H11FN2O3S and a molecular weight of 270.29 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate
PubChem CID166431107
Molecular FormulaC11H11FN2O3S
Molecular Weight270.29 g/mol
Exact Mass270.05
IUPAC Nametrans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate
SMILESC=C(F)C(=O)Nc1nc([C@@H]2C[C@H]2C(=O)OC)cs1
InChIInChI=1S/C11H11FN2O3S/c1-5(12)9(15)14-11-13-8(4-18-11)6-3-7(6)10(16)17-2/h4,6-7H,1,3H2,2H3,(H,13,14,15)/t6-,7-/m1/s1
InChIKeyKWQWYGFMFLDQNZ-RNFRBKRXSA-N
XLogP1.84
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

Methyl 4-[2-(4,4,4-trifluorobutanoylamino)-1,3-thiazol-4-yl]butanoate
CID 80210636
Methyl 4-[2-(3,3,3-trifluoropropanoylamino)-1,3-thiazol-4-yl]butanoate
CID 80218837
Methyl 4-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate
CID 80280993
4-[2-(Trifluoroacetamido)-1,3-thiazol-4-yl]butanoic acid
CID 80656582
Methyl 4-[2-[(2,2-difluoroacetyl)amino]-1,3-thiazol-4-yl]butanoate
CID 103514354
Methyl 4-[2-(2,2,3,3-tetrafluoropropanoylamino)-1,3-thiazol-4-yl]butanoate
CID 103747613
rac-(1R,2S)-2-[2-(2,2,2-trifluoroacetamido)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
CID 165911816
rac-(1R,3S)-2,2-dimethyl-3-[2-(2,2,2-trifluoroacetamido)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
CID 165920669
rac-(1R,2R)-2-[2-(2,2,2-trifluoroacetamido)-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
CID 165936935
Ethyl 4-(2-acetamido-1,3-thiazol-4-yl)butanoate
CID 14955935
racemic 2(R,S)-{(2-(1,1-dimethylethyloxycarbonyl)amino-4-thiazolyl)-methyl}-1,4-butanedioic acid 4-(1,1-dimethylethyl) 1-methyl ester
CID 88263575
4-O-tert-butyl 1-O-methyl (2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]methyl]butanedioate
CID 88263576

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate (CID 166431107) is trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate is C=C(F)C(=O)Nc1nc([C@@H]2C[C@H]2C(=O)OC)cs1.
What is the InChIKey of trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate?
The InChIKey is KWQWYGFMFLDQNZ-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H11FN2O3S/c1-5(12)9(15)14-11-13-8(4-18-11)6-3-7(6)10(16)17-2/h4,6-7H,1,3H2,2H3,(H,13,14,15)/t6-,7-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[2-(2-fluoroprop-2-enoylamino)-1,3-thiazol-4-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 166431107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).