tert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate

C18H27N3O4S — CID 155717059

IUPACtert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCc1csc(C(=O)NC23CCC(NC(=O)OC(C)(C)C)(CC2)[C@H](O)C3)n1
InChIInChI=1S/C18H27N3O4S/c1-11-10-26-14(19-11)13(23)20-17-5-7-18(8-6-17,12(22)9-17)21-15(24)25-16(2,3)4/h10,12,22H,5-9H2,1-4H3,(H,20,23)(H,21,24)/t12-,17?,18?/m1/s1
InChIKeyRFZBFYGQRUAFLC-RGZNSWCXSA-N
MW381.50 g/mol
LogP2.52
Rot. Bonds3

About tert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 155717059) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID155717059
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Nametert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCc1csc(C(=O)NC23CCC(NC(=O)OC(C)(C)C)(CC2)[C@H](O)C3)n1
InChIInChI=1S/C18H27N3O4S/c1-11-10-26-14(19-11)13(23)20-17-5-7-18(8-6-17,12(22)9-17)21-15(24)25-16(2,3)4/h10,12,22H,5-9H2,1-4H3,(H,20,23)(H,21,24)/t12-,17?,18?/m1/s1
InChIKeyRFZBFYGQRUAFLC-RGZNSWCXSA-N
XLogP2.52
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate (CID 155717059) is tert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate is Cc1csc(C(=O)NC23CCC(NC(=O)OC(C)(C)C)(CC2)[C@H](O)C3)n1.
What is the InChIKey of tert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is RFZBFYGQRUAFLC-RGZNSWCXSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-11-10-26-14(19-11)13(23)20-17-5-7-18(8-6-17,12(22)9-17)21-15(24)25-16(2,3)4/h10,12,22H,5-9H2,1-4H3,(H,20,23)(H,21,24)/t12-,17?,18?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate?
tert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 381.50 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-hydroxy-4-[(4-methyl-1,3-thiazole-2-carbonyl)amino]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 155717059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).