tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate

C23H33ClN2O3 — CID 126642112

IUPACtert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate
SMILESC=C1COC[C@H](Cc2ccc(Cl)cc2)N(C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C23H33ClN2O3/c1-17-14-26(20-9-11-25(12-10-20)22(27)29-23(2,3)4)21(16-28-15-17)13-18-5-7-19(24)8-6-18/h5-8,20-21H,1,9-16H2,2-4H3/t21-/m0/s1
InChIKeyXLTAHPYZVGWYBF-NRFANRHFSA-N
MW420.98 g/mol
LogP4.54
Rot. Bonds3

About tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate

tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate (PubChem CID 126642112) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate
PubChem CID126642112
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC Nametert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate
SMILESC=C1COC[C@H](Cc2ccc(Cl)cc2)N(C2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIInChI=1S/C23H33ClN2O3/c1-17-14-26(20-9-11-25(12-10-20)22(27)29-23(2,3)4)21(16-28-15-17)13-18-5-7-19(24)8-6-18/h5-8,20-21H,1,9-16H2,2-4H3/t21-/m0/s1
InChIKeyXLTAHPYZVGWYBF-NRFANRHFSA-N
XLogP4.54
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[7-[(4-chlorophenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]piperidine-1-carboxylate;ethane
CID 155577050
tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate
CID 126667914
tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate
CID 126668105
(8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane
CID 157266073
(3S)-3-amino-4-(4-chlorophenyl)-2-methylbutan-2-ol;tert-butyl 4-[3-[(4-chlorophenyl)methyl]-2,2-dimethylmorpholin-4-yl]piperidine-1-carboxylate
CID 159796959
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
tert-butyl 4-[(4-chlorophenoxy)carbonylamino]piperidine-1-carboxylate
CID 127548323
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate (CID 126642112) is tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate is C=C1COC[C@H](Cc2ccc(Cl)cc2)N(C2CCN(C(=O)OC(C)(C)C)CC2)C1.
What is the InChIKey of tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate?
The InChIKey is XLTAHPYZVGWYBF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33ClN2O3/c1-17-14-26(20-9-11-25(12-10-20)22(27)29-23(2,3)4)21(16-28-15-17)13-18-5-7-19(24)8-6-18/h5-8,20-21H,1,9-16H2,2-4H3/t21-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate has a molecular weight of 420.98 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126642112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).