tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate

C19H30N2O3 — CID 99853627

IUPACtert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NCCc2ccccc2O)CC1
InChIInChI=1S/C19H30N2O3/c1-19(2,3)24-18(23)21-13-6-8-16(11-14-21)20-12-10-15-7-4-5-9-17(15)22/h4-5,7,9,16,20,22H,6,8,10-14H2,1-3H3/t16-/m0/s1
InChIKeyLKFCMGORSJYEOS-INIZCTEOSA-N
MW334.46 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate

tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate (PubChem CID 99853627) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate
PubChem CID99853627
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NCCc2ccccc2O)CC1
InChIInChI=1S/C19H30N2O3/c1-19(2,3)24-18(23)21-13-6-8-16(11-14-21)20-12-10-15-7-4-5-9-17(15)22/h4-5,7,9,16,20,22H,6,8,10-14H2,1-3H3/t16-/m0/s1
InChIKeyLKFCMGORSJYEOS-INIZCTEOSA-N
XLogP3.31
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate
CID 113383797
tert-butyl (3S)-3-[2-(2-bromophenyl)ethylamino]piperidine-1-carboxylate
CID 97056740
tert-butyl 4-[2-(2-amino-3-pyridinyl)ethylamino]piperidine-1-carboxylate
CID 68535771
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103980886
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637
tert-butyl 4-[2-[2-[(5-methoxycarbonylthiophen-2-yl)methylamino]phenyl]ethylamino]piperidine-1-carboxylate
CID 69108223
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 4-[2-(1-methylpyrazol-4-yl)ethylamino]piperidine-1-carboxylate
CID 103729464
tert-butyl 4-(2-butoxyethylamino)azepane-1-carboxylate
CID 103981761
tert-butyl 3-[2-(4-fluoro-2-methylphenyl)ethylamino]piperidine-1-carboxylate
CID 113254137
tert-butyl 4-[2-(dimethylsulfamoyl)ethylamino]azepane-1-carboxylate
CID 106336109

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate (CID 99853627) is tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NCCc2ccccc2O)CC1.
What is the InChIKey of tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate?
The InChIKey is LKFCMGORSJYEOS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-19(2,3)24-18(23)21-13-6-8-16(11-14-21)20-12-10-15-7-4-5-9-17(15)22/h4-5,7,9,16,20,22H,6,8,10-14H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate?
tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[2-(2-hydroxyphenyl)ethylamino]azepane-1-carboxylate is sourced from PubChem (CID 99853627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).