tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate

C18H27NO5S — CID 129258854

IUPACtert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H27NO5S/c1-14-7-9-16(10-8-14)25(21,22)24-15-6-5-12-19(13-11-15)17(20)23-18(2,3)4/h7-10,15H,5-6,11-13H2,1-4H3/t15-/m1/s1
InChIKeyPDYBFQJGNYALQV-OAHLLOKOSA-N
MW369.48 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate

tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate (PubChem CID 129258854) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
PubChem CID129258854
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Nametert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H27NO5S/c1-14-7-9-16(10-8-14)25(21,22)24-15-6-5-12-19(13-11-15)17(20)23-18(2,3)4/h7-10,15H,5-6,11-13H2,1-4H3/t15-/m1/s1
InChIKeyPDYBFQJGNYALQV-OAHLLOKOSA-N
XLogP3.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-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 (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (2S,4S)-2-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 59898021
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 171593133
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
tert-butyl 4-[(4-methylphenyl)methoxy]piperidine-1-carboxylate
CID 19796267
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate (CID 129258854) is tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate is Cc1ccc(S(=O)(=O)O[C@@H]2CCCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate?
The InChIKey is PDYBFQJGNYALQV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-14-7-9-16(10-8-14)25(21,22)24-15-6-5-12-19(13-11-15)17(20)23-18(2,3)4/h7-10,15H,5-6,11-13H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate?
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate has a molecular weight of 369.48 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate is sourced from PubChem (CID 129258854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).