tert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate

C21H32N2O4S — CID 134971614

IUPACtert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate
SMILESCc1ccc([S@@](=O)CC23CCN(C(=O)OC(C)(C)C)CC2[C@@H](O)CCN3)cc1
InChIInChI=1S/C21H32N2O4S/c1-15-5-7-16(8-6-15)28(26)14-21-10-12-23(19(25)27-20(2,3)4)13-17(21)18(24)9-11-22-21/h5-8,17-18,22,24H,9-14H2,1-4H3/t17?,18-,21?,28-/m0/s1
InChIKeyUXNVJCJEJZGAHC-NVPNGNJZSA-N
MW408.56 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate

tert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate (PubChem CID 134971614) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is tert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate
PubChem CID134971614
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Nametert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate
SMILESCc1ccc([S@@](=O)CC23CCN(C(=O)OC(C)(C)C)CC2[C@@H](O)CCN3)cc1
InChIInChI=1S/C21H32N2O4S/c1-15-5-7-16(8-6-15)28(26)14-21-10-12-23(19(25)27-20(2,3)4)13-17(21)18(24)9-11-22-21/h5-8,17-18,22,24H,9-14H2,1-4H3/t17?,18-,21?,28-/m0/s1
InChIKeyUXNVJCJEJZGAHC-NVPNGNJZSA-N
XLogP2.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 9-fluoro-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 115048250
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 3-[amino-(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 105422160
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
tert-butyl 4-[(4-bromophenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 155231666
tert-butyl (1S,5S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 71739133
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl 4-fluoro-4-[2-(4-methylsulfinylphenyl)sulfinylethyl]piperidine-1-carboxylate;dihydrate
CID 143159328
tert-butyl 4-hydroxy-3-(3-methylbutyl)piperidine-1-carboxylate
CID 114451997
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl 4-methyl-4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 103915896

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate (CID 134971614) is tert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate is Cc1ccc([S@@](=O)CC23CCN(C(=O)OC(C)(C)C)CC2[C@@H](O)CCN3)cc1.
What is the InChIKey of tert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate?
The InChIKey is UXNVJCJEJZGAHC-NVPNGNJZSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-15-5-7-16(8-6-15)28(26)14-21-10-12-23(19(25)27-20(2,3)4)13-17(21)18(24)9-11-22-21/h5-8,17-18,22,24H,9-14H2,1-4H3/t17?,18-,21?,28-/m0/s1.
What are the key properties of tert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate?
tert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate has a molecular weight of 408.56 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-hydroxy-8a-[[(S)-(4-methylphenyl)sulfinyl]methyl]-1,2,3,4,4a,5,7,8-octahydro-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 134971614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).