tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate

C17H34N2O3 — CID 99853636

IUPACtert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NC[C@H](O)C(C)(C)C)CC1
InChIInChI=1S/C17H34N2O3/c1-16(2,3)14(20)12-18-13-8-7-10-19(11-9-13)15(21)22-17(4,5)6/h13-14,18,20H,7-12H2,1-6H3/t13-,14+/m1/s1
InChIKeyRSKJRDJPMNCGCV-KGLIPLIRSA-N
MW314.47 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate

tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate (PubChem CID 99853636) has the molecular formula C17H34N2O3 and a molecular weight of 314.47 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate
PubChem CID99853636
Molecular FormulaC17H34N2O3
Molecular Weight314.47 g/mol
Exact Mass314.26
IUPAC Nametert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NC[C@H](O)C(C)(C)C)CC1
InChIInChI=1S/C17H34N2O3/c1-16(2,3)14(20)12-18-13-8-7-10-19(11-9-13)15(21)22-17(4,5)6/h13-14,18,20H,7-12H2,1-6H3/t13-,14+/m1/s1
InChIKeyRSKJRDJPMNCGCV-KGLIPLIRSA-N
XLogP2.77
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate
CID 106172140
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CID 103982646
tert-butyl 4-[(2-cyclopentyl-2-hydroxyethyl)amino]piperidine-1-carboxylate
CID 111755633
tert-butyl 4-[1-(cyclohexylamino)propan-2-ylamino]piperidine-1-carboxylate
CID 69113828
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103980886
tert-butyl 4-(2-methoxypropylamino)piperidine-1-carboxylate
CID 102696916
tert-butyl 4-[[2-(aminomethyl)-3-methylbutyl]amino]piperidine-1-carboxylate
CID 107442932
tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;hydrochloride
CID 56965527
tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate
CID 113361554
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103981851
tert-butyl 4-(1-cyclopropylethylamino)azepane-1-carboxylate
CID 103980938

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate (CID 99853636) is tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](NC[C@H](O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate?
The InChIKey is RSKJRDJPMNCGCV-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H34N2O3/c1-16(2,3)14(20)12-18-13-8-7-10-19(11-9-13)15(21)22-17(4,5)6/h13-14,18,20H,7-12H2,1-6H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate?
tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate has a molecular weight of 314.47 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate is sourced from PubChem (CID 99853636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).