tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate

C12H18N2O3S — CID 95295365

IUPACtert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate
SMILESC#CCNC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O3S/c1-5-6-13-10(15)9-7-18-8-14(9)11(16)17-12(2,3)4/h1,9H,6-8H2,2-4H3,(H,13,15)/t9-/m0/s1
InChIKeyKALLFMHYEYJNJC-VIFPVBQESA-N
MW270.35 g/mol
LogP1.05
Rot. Bonds2

About tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate (PubChem CID 95295365) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate
PubChem CID95295365
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nametert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate
SMILESC#CCNC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O3S/c1-5-6-13-10(15)9-7-18-8-14(9)11(16)17-12(2,3)4/h1,9H,6-8H2,2-4H3,(H,13,15)/t9-/m0/s1
InChIKeyKALLFMHYEYJNJC-VIFPVBQESA-N
XLogP1.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 10382253
(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 141018690
3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 85120063
tert-butyl (4R)-4-(2-pyridin-2-ylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 94821463
tert-butyl (4S)-4-[(4-bromophenyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564439
tert-butyl (4S)-4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564479
tert-butyl (4R)-4-[(4-ethoxyphenyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564467
tert-butyl (2S)-2-[[2-oxo-2-(prop-2-ynylamino)ethyl]carbamoyl]piperidine-1-carboxylate
CID 52805290
tert-butyl (4S)-4-(oxan-2-yloxycarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 56800960
3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 95631628
3-O-tert-butyl 4-O-[2-(2-methoxyethoxy)ethyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 95631649

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate (CID 95295365) is tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate is C#CCNC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
The InChIKey is KALLFMHYEYJNJC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-5-6-13-10(15)9-7-18-8-14(9)11(16)17-12(2,3)4/h1,9H,6-8H2,2-4H3,(H,13,15)/t9-/m0/s1.
What are the key properties of tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate has a molecular weight of 270.35 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 95295365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).