tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate

C19H30N2O3 — CID 99853020

IUPACtert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ccc(CCO)cc2)CC1
InChIInChI=1S/C19H30N2O3/c1-19(2,3)24-18(23)21-12-4-5-16(10-13-21)20-17-8-6-15(7-9-17)11-14-22/h6-9,16,20,22H,4-5,10-14H2,1-3H3/t16-/m0/s1
InChIKeyFXXXHEGWGIHXDS-INIZCTEOSA-N
MW334.46 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate

tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate (PubChem CID 99853020) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate
PubChem CID99853020
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Nc2ccc(CCO)cc2)CC1
InChIInChI=1S/C19H30N2O3/c1-19(2,3)24-18(23)21-12-4-5-16(10-13-21)20-17-8-6-15(7-9-17)11-14-22/h6-9,16,20,22H,4-5,10-14H2,1-3H3/t16-/m0/s1
InChIKeyFXXXHEGWGIHXDS-INIZCTEOSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[4-[2-(4-fluorophenoxy)ethyl]anilino]piperidine-1-carboxylate
CID 123845758
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate
CID 103981675
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl 4-(4-propan-2-yloxyanilino)piperidine-1-carboxylate
CID 54491063
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 4-aminopiperidine-1-carboxylate;2-phenylethanol
CID 142239984
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471
tert-butyl 4-(2,4-dimethylanilino)azepane-1-carboxylate
CID 103980311

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate (CID 99853020) is tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](Nc2ccc(CCO)cc2)CC1.
What is the InChIKey of tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate?
The InChIKey is FXXXHEGWGIHXDS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-19(2,3)24-18(23)21-12-4-5-16(10-13-21)20-17-8-6-15(7-9-17)11-14-22/h6-9,16,20,22H,4-5,10-14H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate?
tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.42, 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-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate is sourced from PubChem (CID 99853020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).