tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

C29H42N2O4S — CID 142887142

IUPACtert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](C)C[C@@]2(CC(C)C)C(=O)OC(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C29H42N2O4S/c1-18(2)16-29(26(33)35-28(7,8)9)17-19(3)23(24-30-13-14-36-24)31(29)25(32)20-11-12-21(27(4,5)6)22(15-20)34-10/h11-15,18-19,23H,16-17H2,1-10H3/t19-,23+,29-/m0/s1
InChIKeyXRYWMZUKDDECCV-BWGXUDETSA-N
MW514.73 g/mol
LogP6.80
Rot. Bonds6

About tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (PubChem CID 142887142) has the molecular formula C29H42N2O4S and a molecular weight of 514.73 g/mol. Its IUPAC name is tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
PubChem CID142887142
Molecular FormulaC29H42N2O4S
Molecular Weight514.73 g/mol
Exact Mass514.29
IUPAC Nametert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](C)C[C@@]2(CC(C)C)C(=O)OC(C)(C)C)ccc1C(C)(C)C
InChIInChI=1S/C29H42N2O4S/c1-18(2)16-29(26(33)35-28(7,8)9)17-19(3)23(24-30-13-14-36-24)31(29)25(32)20-11-12-21(27(4,5)6)22(15-20)34-10/h11-15,18-19,23H,16-17H2,1-10H3/t19-,23+,29-/m0/s1
InChIKeyXRYWMZUKDDECCV-BWGXUDETSA-N
XLogP6.80
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.73
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-ethyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate;methanol
CID 142887160
tert-butyl (2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 58755231
(2R,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(2-hydroxypropan-2-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 69143150
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10457625
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(1-hydroxyethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 10458227
(2S,4S,5S)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 155539975
2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 91044410
tert-butyl (2S,4S,5R)-1-(3-bromo-4-tert-butylbenzoyl)-2-(2-methylpropyl)-4-pyrazin-2-yl-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 58934031
tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-5-(6-methyl-3-bicyclo[5.1.0]octa-1(8),3,5-trienyl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate
CID 142887148
2-O-tert-butyl 4-O-methyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-5-[5-(methoxymethyl)-1,3-thiazol-2-yl]-2-(2-methylpropyl)pyrrolidine-2,4-dicarboxylate
CID 58755216
tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-5-(5-methyl-1,2-oxazol-3-yl)-2-(2-methylpropyl)pyrrolidine-2-carboxylate
CID 58755149
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 10289446

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (CID 142887142) is tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is COc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](C)C[C@@]2(CC(C)C)C(=O)OC(C)(C)C)ccc1C(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
The InChIKey is XRYWMZUKDDECCV-BWGXUDETSA-N. The full InChI is InChI=1S/C29H42N2O4S/c1-18(2)16-29(26(33)35-28(7,8)9)17-19(3)23(24-30-13-14-36-24)31(29)25(32)20-11-12-21(27(4,5)6)22(15-20)34-10/h11-15,18-19,23H,16-17H2,1-10H3/t19-,23+,29-/m0/s1.
What are the key properties of tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?
tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 514.73 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-methyl-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 142887142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).