(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

C34H51Cl2N3O4 — CID 159796959

IUPAC(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
SMILESCC(C)(C)OC(=O)N1CCC(N2CCOC(C)(C)C2Cc2ccc(Cl)cc2)CC1.CC(C)(O)[C@@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H35ClN2O3.C11H16ClNO/c1-22(2,3)29-21(27)25-12-10-19(11-13-25)26-14-15-28-23(4,5)20(26)16-17-6-8-18(24)9-7-17;1-11(2,14)10(13)7-8-3-5-9(12)6-4-8/h6-9,19-20H,10-16H2,1-5H3;3-6,10,14H,7,13H2,1-2H3/t;10-/m.0/s1
InChIKeyNJHJOAUBONEGMA-CICJTZRQSA-N
MW636.71 g/mol
LogP6.74
Rot. Bonds6

About (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

(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 (PubChem CID 159796959) has the molecular formula C34H51Cl2N3O4 and a molecular weight of 636.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159796959
Molecular FormulaC34H51Cl2N3O4
Molecular Weight636.71 g/mol
Exact Mass635.33
IUPAC Name(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
SMILESCC(C)(C)OC(=O)N1CCC(N2CCOC(C)(C)C2Cc2ccc(Cl)cc2)CC1.CC(C)(O)[C@@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C23H35ClN2O3.C11H16ClNO/c1-22(2,3)29-21(27)25-12-10-19(11-13-25)26-14-15-28-23(4,5)20(26)16-17-6-8-18(24)9-7-17;1-11(2,14)10(13)7-8-3-5-9(12)6-4-8/h6-9,19-20H,10-16H2,1-5H3;3-6,10,14H,7,13H2,1-2H3/t;10-/m.0/s1
InChIKeyNJHJOAUBONEGMA-CICJTZRQSA-N
XLogP6.74
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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-[5-[(4-chlorophenyl)methyl]-2-(methylcarbamoyl)morpholin-4-yl]piperidine-1-carboxylate
CID 126667914
tert-butyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-6-methylidene-1,4-oxazepan-4-yl]piperidine-1-carboxylate
CID 126642112
(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 4-[3-(4-chlorophenyl)-2-hydroxypropanoyl]piperazine-1-carboxylate
CID 118165563
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
CID 174556643
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 3-[1-amino-2-(4-chlorophenyl)ethyl]morpholine-4-carboxylate
CID 103554529
tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
CID 75365665
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)OC(=O)N1CCC(N2CCOC(C)(C)C2Cc2ccc(Cl)cc2)CC1.CC(C)(O)[C@@H](N)Cc1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is NJHJOAUBONEGMA-CICJTZRQSA-N. The full InChI is InChI=1S/C23H35ClN2O3.C11H16ClNO/c1-22(2,3)29-21(27)25-12-10-19(11-13-25)26-14-15-28-23(4,5)20(26)16-17-6-8-18(24)9-7-17;1-11(2,14)10(13)7-8-3-5-9(12)6-4-8/h6-9,19-20H,10-16H2,1-5H3;3-6,10,14H,7,13H2,1-2H3/t;10-/m.0/s1.
What are the key properties of (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?
(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 has a molecular weight of 636.71 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159796959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).