ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate

C14H18F3N3O4S — CID 7282736

IUPACethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)N[C@](Nc1nc(C2CC2)cs1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H18F3N3O4S/c1-3-23-10(21)13(14(15,16)17,20-12(22)24-4-2)19-11-18-9(7-25-11)8-5-6-8/h7-8H,3-6H2,1-2H3,(H,18,19)(H,20,22)/t13-/m1/s1
InChIKeyADSCMZREABQCEW-CYBMUJFWSA-N
MW381.38 g/mol
LogP3.00
Rot. Bonds7

About ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate

ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate (PubChem CID 7282736) has the molecular formula C14H18F3N3O4S and a molecular weight of 381.38 g/mol. Its IUPAC name is ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
PubChem CID7282736
Molecular FormulaC14H18F3N3O4S
Molecular Weight381.38 g/mol
Exact Mass381.10
IUPAC Nameethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)N[C@](Nc1nc(C2CC2)cs1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C14H18F3N3O4S/c1-3-23-10(21)13(14(15,16)17,20-12(22)24-4-2)19-11-18-9(7-25-11)8-5-6-8/h7-8H,3-6H2,1-2H3,(H,18,19)(H,20,22)/t13-/m1/s1
InChIKeyADSCMZREABQCEW-CYBMUJFWSA-N
XLogP3.00
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate (CID 7282736) is ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate is CCOC(=O)N[C@](Nc1nc(C2CC2)cs1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
The InChIKey is ADSCMZREABQCEW-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18F3N3O4S/c1-3-23-10(21)13(14(15,16)17,20-12(22)24-4-2)19-11-18-9(7-25-11)8-5-6-8/h7-8H,3-6H2,1-2H3,(H,18,19)(H,20,22)/t13-/m1/s1.
What are the key properties of ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate?
ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate has a molecular weight of 381.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 7282736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).