tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate

C31H41ClN4O7 — CID 59778424

IUPACtert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCc1ccc(NC(=O)OCC2(C(=O)NCc3ccccc3Cl)CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C31H41ClN4O7/c1-5-21-10-12-23(13-11-21)34-28(40)42-20-31(27(39)33-18-22-8-6-7-9-24(22)32)14-16-36(17-15-31)26(38)25(19-37)35-29(41)43-30(2,3)4/h6-13,25,37H,5,14-20H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)
InChIKeyYCEQZUFGLOSLFE-UHFFFAOYSA-N
MW617.14 g/mol
LogP4.26
Rot. Bonds10

About tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 59778424) has the molecular formula C31H41ClN4O7 and a molecular weight of 617.14 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID59778424
Molecular FormulaC31H41ClN4O7
Molecular Weight617.14 g/mol
Exact Mass616.27
IUPAC Nametert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCc1ccc(NC(=O)OCC2(C(=O)NCc3ccccc3Cl)CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C31H41ClN4O7/c1-5-21-10-12-23(13-11-21)34-28(40)42-20-31(27(39)33-18-22-8-6-7-9-24(22)32)14-16-36(17-15-31)26(38)25(19-37)35-29(41)43-30(2,3)4/h6-13,25,37H,5,14-20H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)
InChIKeyYCEQZUFGLOSLFE-UHFFFAOYSA-N
XLogP4.26
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.14
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(2-chlorophenyl)methylcarbamoyl]-1-(pyridine-3-carbonyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778503
2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate
CID 59778578
[1-(2-amino-2-methylpropanoyl)-4-[[2-(2-chlorophenyl)acetyl]amino]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 25024829
[1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778466
[1-butanoyl-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)-N-[(2-methylpropan-2-yl)oxycarbamoyl]carbamate
CID 91330609
[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-[4-(trifluoromethyl)phenyl]carbamate
CID 25025604
tert-butyl N-[2-[4-[(3-fluoro-2-methylphenyl)methylcarbamoyl]-4-[[4-(trifluoromethyl)phenyl]carbamoyloxymethyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 59778463
tert-butyl N-[2-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[[ethyl-[(4-ethylphenyl)-[(2-methylpropan-2-yl)oxycarbamoyl]carbamoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 91386519
[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 69163426
[4-[(2-chlorophenyl)methylcarbamoyl]oxan-4-yl]methyl N-(3,4-dimethylphenyl)carbamate
CID 59778602
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646638
1-[3-amino-2-(4-ethylphenyl)-3-oxopropyl]-N-[(2-chlorophenyl)methyl]cyclopropane-1-carboxamide
CID 140526672

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 59778424) is tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCc1ccc(NC(=O)OCC2(C(=O)NCc3ccccc3Cl)CCN(C(=O)C(CO)NC(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is YCEQZUFGLOSLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN4O7/c1-5-21-10-12-23(13-11-21)34-28(40)42-20-31(27(39)33-18-22-8-6-7-9-24(22)32)14-16-36(17-15-31)26(38)25(19-37)35-29(41)43-30(2,3)4/h6-13,25,37H,5,14-20H2,1-4H3,(H,33,39)(H,34,40)(H,35,41).
What are the key properties of tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 617.14 g/mol, XLogP of 4.26, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[(2-chlorophenyl)methylcarbamoyl]-4-[(4-ethylphenyl)carbamoyloxymethyl]piperidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59778424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).