propan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

C17H33NO2S — CID 91988804

IUPACpropan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCC1(CCCC)N[C@@H](C(=O)OC(C)C)C(C)(C)S1
InChIInChI=1S/C17H33NO2S/c1-7-9-11-17(12-10-8-2)18-14(16(5,6)21-17)15(19)20-13(3)4/h13-14,18H,7-12H2,1-6H3/t14-/m0/s1
InChIKeyJVBAHFCJGOPZNY-AWEZNQCLSA-N
MW315.52 g/mol
LogP4.50
Rot. Bonds8

About propan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

propan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate (PubChem CID 91988804) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is propan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
PubChem CID91988804
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC Namepropan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCC1(CCCC)N[C@@H](C(=O)OC(C)C)C(C)(C)S1
InChIInChI=1S/C17H33NO2S/c1-7-9-11-17(12-10-8-2)18-14(16(5,6)21-17)15(19)20-13(3)4/h13-14,18H,7-12H2,1-6H3/t14-/m0/s1
InChIKeyJVBAHFCJGOPZNY-AWEZNQCLSA-N
XLogP4.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of propan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate (CID 91988804) is propan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for propan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate is CCCCC1(CCCC)N[C@@H](C(=O)OC(C)C)C(C)(C)S1.
What is the InChIKey of propan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is JVBAHFCJGOPZNY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-7-9-11-17(12-10-8-2)18-14(16(5,6)21-17)15(19)20-13(3)4/h13-14,18H,7-12H2,1-6H3/t14-/m0/s1.
What are the key properties of propan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate?
propan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 315.52 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-2,2-dibutyl-5,5-dimethyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 91988804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).