tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate

C12H23NO3 — CID 86326135

IUPACtert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CO)CC1
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-7-4-5-10(9-14)6-8-13/h10,14H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyCMUYBJHYEACLSY-JTQLQIEISA-N
MW229.32 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate

tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate (PubChem CID 86326135) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
PubChem CID86326135
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CO)CC1
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-7-4-5-10(9-14)6-8-13/h10,14H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyCMUYBJHYEACLSY-JTQLQIEISA-N
XLogP2.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
tert-butyl 4-(2-aminopropyl)azepane-1-carboxylate
CID 83913153
tert-butyl 4-[[4-(hydroxymethyl)cyclohexyl]methoxy]piperidine-1-carboxylate
CID 176864103
tert-butyl (3S)-3-[dideuterio(hydroxy)methyl]piperidine-1-carboxylate
CID 151334292
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-(3-hydroxy-2-oxopropyl)piperidine-1-carboxylate
CID 90046892
tert-butyl 4-[[(1R,2S)-2-(hydroxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128606
tert-butyl 4-[[(1S,2R)-2-(hydroxymethyl)cyclopropyl]methyl]piperidine-1-carboxylate
CID 58128492
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate (CID 86326135) is tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CO)CC1.
What is the InChIKey of tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate?
The InChIKey is CMUYBJHYEACLSY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-7-4-5-10(9-14)6-8-13/h10,14H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate?
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate is sourced from PubChem (CID 86326135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).