tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate

C27H36N2O4 — CID 18648611

IUPACtert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESC[C@H]1CN(C(=O)CC(NC(=O)OC(C)(C)C)c2ccccc2)CC[C@]1(C)c1cccc(O)c1
InChIInChI=1S/C27H36N2O4/c1-19-18-29(15-14-27(19,5)21-12-9-13-22(30)16-21)24(31)17-23(20-10-7-6-8-11-20)28-25(32)33-26(2,3)4/h6-13,16,19,23,30H,14-15,17-18H2,1-5H3,(H,28,32)/t19-,23?,27-/m0/s1
InChIKeyADUVVWYJIYLWON-HCNQIRLPSA-N
MW452.60 g/mol
LogP5.17
Rot. Bonds5

About tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate

tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 18648611) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate
PubChem CID18648611
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Nametert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate
SMILESC[C@H]1CN(C(=O)CC(NC(=O)OC(C)(C)C)c2ccccc2)CC[C@]1(C)c1cccc(O)c1
InChIInChI=1S/C27H36N2O4/c1-19-18-29(15-14-27(19,5)21-12-9-13-22(30)16-21)24(31)17-23(20-10-7-6-8-11-20)28-25(32)33-26(2,3)4/h6-13,16,19,23,30H,14-15,17-18H2,1-5H3,(H,28,32)/t19-,23?,27-/m0/s1
InChIKeyADUVVWYJIYLWON-HCNQIRLPSA-N
XLogP5.17
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate with MolForge

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Related Compounds

1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-phenylbutan-1-one
CID 10428021
tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730454
(2R,3S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]methyl]-2,3-dimethyl-4-phenylbutanoic acid
CID 163615683
methyl (2S)-2-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-methyl-3-phenylpropanoate;hydrochloride
CID 141350582
N-[2-(ethylamino)-2-oxoethyl]-N-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-phenylbutanamide
CID 19791621
[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl] 2-methylbutanoate;toluene
CID 174692686
ethyl 2-[[2-benzyl-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butyl]amino]acetate
CID 10161241
tert-butyl N-[2-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-1-phenylethyl]carbamate;hydroiodide
CID 111465387
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
3-[(3R,4S)-3,4-dimethyl-1-(5-methylhexyl)piperidin-4-yl]phenol
CID 18637244
3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamide
CID 141106178
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate (CID 18648611) is tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate is C[C@H]1CN(C(=O)CC(NC(=O)OC(C)(C)C)c2ccccc2)CC[C@]1(C)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
The InChIKey is ADUVVWYJIYLWON-HCNQIRLPSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-19-18-29(15-14-27(19,5)21-12-9-13-22(30)16-21)24(31)17-23(20-10-7-6-8-11-20)28-25(32)33-26(2,3)4/h6-13,16,19,23,30H,14-15,17-18H2,1-5H3,(H,28,32)/t19-,23?,27-/m0/s1.
What are the key properties of tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate?
tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 452.60 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3R,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 18648611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).