tert-butyl 3-hydroxyazepane-1-carboxylate;toluene

C18H29NO3 — CID 156749659

IUPACtert-butyl 3-hydroxyazepane-1-carboxylate;toluene
SMILESCC(C)(C)OC(=O)N1CCCCC(O)C1.Cc1ccccc1
InChIInChI=1S/C11H21NO3.C7H8/c1-11(2,3)15-10(14)12-7-5-4-6-9(13)8-12;1-7-5-3-2-4-6-7/h9,13H,4-8H2,1-3H3;2-6H,1H3
InChIKeyHJQTVLIWLMTXDN-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.76
Rot. Bonds

About tert-butyl 3-hydroxyazepane-1-carboxylate;toluene

tert-butyl 3-hydroxyazepane-1-carboxylate;toluene (PubChem CID 156749659) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl 3-hydroxyazepane-1-carboxylate;toluene.

Molecular Properties

Compound Nametert-butyl 3-hydroxyazepane-1-carboxylate;toluene
PubChem CID156749659
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl 3-hydroxyazepane-1-carboxylate;toluene
SMILESCC(C)(C)OC(=O)N1CCCCC(O)C1.Cc1ccccc1
InChIInChI=1S/C11H21NO3.C7H8/c1-11(2,3)15-10(14)12-7-5-4-6-9(13)8-12;1-7-5-3-2-4-6-7/h9,13H,4-8H2,1-3H3;2-6H,1H3
InChIKeyHJQTVLIWLMTXDN-UHFFFAOYSA-N
XLogP3.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182
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tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
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tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
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tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
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CID 142463276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxyazepane-1-carboxylate;toluene?
The IUPAC name of tert-butyl 3-hydroxyazepane-1-carboxylate;toluene (CID 156749659) is tert-butyl 3-hydroxyazepane-1-carboxylate;toluene.
What is the SMILES notation for tert-butyl 3-hydroxyazepane-1-carboxylate;toluene?
The canonical SMILES for tert-butyl 3-hydroxyazepane-1-carboxylate;toluene is CC(C)(C)OC(=O)N1CCCCC(O)C1.Cc1ccccc1.
What is the InChIKey of tert-butyl 3-hydroxyazepane-1-carboxylate;toluene?
The InChIKey is HJQTVLIWLMTXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3.C7H8/c1-11(2,3)15-10(14)12-7-5-4-6-9(13)8-12;1-7-5-3-2-4-6-7/h9,13H,4-8H2,1-3H3;2-6H,1H3.
What are the key properties of tert-butyl 3-hydroxyazepane-1-carboxylate;toluene?
tert-butyl 3-hydroxyazepane-1-carboxylate;toluene has a molecular weight of 307.43 g/mol, XLogP of 3.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxyazepane-1-carboxylate;toluene is sourced from PubChem (CID 156749659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).