tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate

C24H28N2O3S — CID 69001680

IUPACtert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H28N2O3S/c1-24(2,3)29-23(27)26-14-6-7-18(26)16-28-19-12-10-17(11-13-19)15-22-25-20-8-4-5-9-21(20)30-22/h4-5,8-13,18H,6-7,14-16H2,1-3H3/t18-/m1/s1
InChIKeyRDVWPYNKRVHPNC-GOSISDBHSA-N
MW424.57 g/mol
LogP5.67
Rot. Bonds5

About tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 69001680) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID69001680
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Nametert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H28N2O3S/c1-24(2,3)29-23(27)26-14-6-7-18(26)16-28-19-12-10-17(11-13-19)15-22-25-20-8-4-5-9-21(20)30-22/h4-5,8-13,18H,6-7,14-16H2,1-3H3/t18-/m1/s1
InChIKeyRDVWPYNKRVHPNC-GOSISDBHSA-N
XLogP5.67
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl (2R)-2-[2-(1,3-benzothiazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173356
tert-butyl 2-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631412
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 71302286
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 55942529
tert-butyl (2S)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177764
tert-butyl (2R)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177765
tert-butyl (2S)-2-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97168205
tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 39966571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate (CID 69001680) is tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is RDVWPYNKRVHPNC-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-24(2,3)29-23(27)26-14-6-7-18(26)16-28-19-12-10-17(11-13-19)15-22-25-20-8-4-5-9-21(20)30-22/h4-5,8-13,18H,6-7,14-16H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 424.57 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69001680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).