tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate

C13H25NO3 — CID 129462520

IUPACtert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC[C@]1(C)CO
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(16)14-9-7-5-6-8-13(14,4)10-15/h15H,5-10H2,1-4H3/t13-/m1/s1
InChIKeyGLEHTXHMBFXNPN-CYBMUJFWSA-N
MW243.35 g/mol
LogP2.55
Rot. Bonds1

About tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate

tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate (PubChem CID 129462520) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate
PubChem CID129462520
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC[C@]1(C)CO
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(16)14-9-7-5-6-8-13(14,4)10-15/h15H,5-10H2,1-4H3/t13-/m1/s1
InChIKeyGLEHTXHMBFXNPN-CYBMUJFWSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 115048061
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688
tert-butyl 2-amino-2-methylpiperidine-1-carboxylate
CID 69118170
2-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 175733208
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylate
CID 27281685
(2S)-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 125448977
2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 131631787
tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]-2-methylpyrrolidine-1-carboxylate
CID 124566654
1-O-tert-butyl 2-O-methyl 2-(2-hydroxyethyl)piperidine-1,2-dicarboxylate
CID 139654810
tert-butyl 2-methyl-2-phenylazepane-1-carboxylate
CID 135033621
tert-butyl 2-(hydroxymethyl)-2,5,5-trimethylpyrrolidine-1-carboxylate
CID 117274671

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate (CID 129462520) is tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC[C@]1(C)CO.
What is the InChIKey of tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate?
The InChIKey is GLEHTXHMBFXNPN-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)17-11(16)14-9-7-5-6-8-13(14,4)10-15/h15H,5-10H2,1-4H3/t13-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate?
tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate is sourced from PubChem (CID 129462520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).