tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate

C18H26FN3O3 — CID 135178980

IUPACtert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate
SMILESCc1cccc(NC(=O)[C@@H]2CCC(F)CCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H26FN3O3/c1-12-6-5-7-15(20-12)21-16(23)14-9-8-13(19)10-11-22(14)17(24)25-18(2,3)4/h5-7,13-14H,8-11H2,1-4H3,(H,20,21,23)/t13?,14-/m0/s1
InChIKeyAUGDEMULKHYCAV-KZUDCZAMSA-N
MW351.42 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate

tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate (PubChem CID 135178980) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate
PubChem CID135178980
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Nametert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate
SMILESCc1cccc(NC(=O)[C@@H]2CCC(F)CCN2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C18H26FN3O3/c1-12-6-5-7-15(20-12)21-16(23)14-9-8-13(19)10-11-22(14)17(24)25-18(2,3)4/h5-7,13-14H,8-11H2,1-4H3,(H,20,21,23)/t13?,14-/m0/s1
InChIKeyAUGDEMULKHYCAV-KZUDCZAMSA-N
XLogP3.46
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126615712
tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71725570
tert-butyl 2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865337
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
(2S)-1-[2-[ethenyl-[(3Z)-penta-1,3-dien-2-yl]amino]acetyl]-5-fluoro-N-(6-methyl-2-pyridinyl)azepane-2-carboxamide
CID 135178801
tert-butyl (2S)-2-[(2,6-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797692
tert-butyl 2-[(4-fluoro-1,3-benzothiazol-2-yl)carbamoyl]azetidine-1-carboxylate
CID 90832899
1-N,4-N-bis(6-methyl-2-pyridinyl)cyclohexane-1,4-dicarboxamide
CID 25469709
tert-butyl 2-(1,3-benzothiazol-2-ylcarbamoyl)azetidine-1-carboxylate
CID 91536144
tert-butyl (2S)-2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamoyl]azetidine-1-carboxylate
CID 67953726
tert-butyl 2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136691
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate (CID 135178980) is tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate is Cc1cccc(NC(=O)[C@@H]2CCC(F)CCN2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate?
The InChIKey is AUGDEMULKHYCAV-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-12-6-5-7-15(20-12)21-16(23)14-9-8-13(19)10-11-22(14)17(24)25-18(2,3)4/h5-7,13-14H,8-11H2,1-4H3,(H,20,21,23)/t13?,14-/m0/s1.
What are the key properties of tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate?
tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]azepane-1-carboxylate is sourced from PubChem (CID 135178980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).