tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol

C25H38FN3O3S — CID 143899383

IUPACtert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCC2)CC1.Fc1ccc(S)cc1
InChIInChI=1S/C19H33N3O3.C6H5FS/c1-19(2,3)25-18(24)22-12-5-9-16(22)17(23)21-11-6-10-20(13-14-21)15-7-4-8-15;7-5-1-3-6(8)4-2-5/h15-16H,4-14H2,1-3H3;1-4,8H/t16-;/m1./s1
InChIKeyWYMZEBZHBJTYDJ-PKLMIRHRSA-N
MW479.66 g/mol
LogP4.59
Rot. Bonds2

About tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol

tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol (PubChem CID 143899383) has the molecular formula C25H38FN3O3S and a molecular weight of 479.66 g/mol. Its IUPAC name is tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol.

Molecular Properties

Compound Nametert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol
PubChem CID143899383
Molecular FormulaC25H38FN3O3S
Molecular Weight479.66 g/mol
Exact Mass479.26
IUPAC Nametert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCC2)CC1.Fc1ccc(S)cc1
InChIInChI=1S/C19H33N3O3.C6H5FS/c1-19(2,3)25-18(24)22-12-5-9-16(22)17(23)21-11-6-10-20(13-14-21)15-7-4-8-15;7-5-1-3-6(8)4-2-5/h15-16H,4-14H2,1-3H3;1-4,8H/t16-;/m1./s1
InChIKeyWYMZEBZHBJTYDJ-PKLMIRHRSA-N
XLogP4.59
TPSA53.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
CID 75077791
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol
CID 143899481
1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one
CID 143899398
[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 143899480
tert-butyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 42905399
1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol
CID 143899415
tert-butyl 2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-(3-methoxyphenoxy)pyrrolidine-1-carboxylate
CID 76677233
1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 143899507
1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 44599078
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone
CID 143899512
tert-butyl (2R)-2-[4-(dimethylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 143899487

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol?
The IUPAC name of tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol (CID 143899383) is tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol.
What is the SMILES notation for tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol?
The canonical SMILES for tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCCN(C2CCC2)CC1.Fc1ccc(S)cc1.
What is the InChIKey of tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol?
The InChIKey is WYMZEBZHBJTYDJ-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H33N3O3.C6H5FS/c1-19(2,3)25-18(24)22-12-5-9-16(22)17(23)21-11-6-10-20(13-14-21)15-7-4-8-15;7-5-1-3-6(8)4-2-5/h15-16H,4-14H2,1-3H3;1-4,8H/t16-;/m1./s1.
What are the key properties of tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol?
tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol has a molecular weight of 479.66 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol is sourced from PubChem (CID 143899383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).