tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate

C23H34ClN3O4 — CID 126667914

IUPACtert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate
SMILESCNC(=O)C1CN(C2CCN(C(=O)OC(C)(C)C)CC2)C(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C23H34ClN3O4/c1-23(2,3)31-22(29)26-11-9-18(10-12-26)27-14-20(21(28)25-4)30-15-19(27)13-16-5-7-17(24)8-6-16/h5-8,18-20H,9-15H2,1-4H3,(H,25,28)
InChIKeyAKNLHFLEAZGREM-UHFFFAOYSA-N
MW452.00 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate (PubChem CID 126667914) has the molecular formula C23H34ClN3O4 and a molecular weight of 452.00 g/mol. Its IUPAC name is tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate
PubChem CID126667914
Molecular FormulaC23H34ClN3O4
Molecular Weight452.00 g/mol
Exact Mass451.22
IUPAC Nametert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate
SMILESCNC(=O)C1CN(C2CCN(C(=O)OC(C)(C)C)CC2)C(Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C23H34ClN3O4/c1-23(2,3)31-22(29)26-11-9-18(10-12-26)27-14-20(21(28)25-4)30-15-19(27)13-16-5-7-17(24)8-6-16/h5-8,18-20H,9-15H2,1-4H3,(H,25,28)
InChIKeyAKNLHFLEAZGREM-UHFFFAOYSA-N
XLogP3.10
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.00
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(2S)-2,5-bis[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazin-1-yl]piperidine-1-carboxylate
CID 126668105
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-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate
CID 126642112
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(propan-2-ylcarbamoyl)morpholine-4-carboxylate
CID 169321024
5-[(4-chlorophenyl)methyl]-N-methyl-4-[4-(5-methyl-1,3-oxazol-2-yl)cyclohexyl]morpholine-2-carboxamide
CID 170354834
(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-N-methylmorpholine-2-carboxamide
CID 169321127
(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
tert-butyl (2R,5S)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155765993
tert-butyl (2R)-2-acetyl-5-[(4-chlorophenyl)methyl]morpholine-4-carboxylate
CID 155576982
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(2-fluoropropan-2-yl)morpholine-4-carboxylate
CID 155765780
tert-butyl (2R,5S)-5-[(4-chlorophenyl)methyl]-2-(3-hydroxypentan-3-yl)morpholine-4-carboxylate;4-O-tert-butyl 2-O-methyl (2R,5S)-5-[(4-chlorophenyl)methyl]morpholine-2,4-dicarboxylate
CID 160778510
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate (CID 126667914) is tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate is CNC(=O)C1CN(C2CCN(C(=O)OC(C)(C)C)CC2)C(Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate?
The InChIKey is AKNLHFLEAZGREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN3O4/c1-23(2,3)31-22(29)26-11-9-18(10-12-26)27-14-20(21(28)25-4)30-15-19(27)13-16-5-7-17(24)8-6-16/h5-8,18-20H,9-15H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate has a molecular weight of 452.00 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126667914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).