tert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate

C31H45Cl2N3O3 — CID 90282228

IUPACtert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate
SMILESC[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)OC(C)(C)C)C(=O)NC1CCN(CC2=CCCCC2)CC1
InChIInChI=1S/C31H45Cl2N3O3/c1-22-18-36(20-25-26(32)11-8-12-27(25)33)21-31(22,17-28(37)39-30(2,3)4)29(38)34-24-13-15-35(16-14-24)19-23-9-6-5-7-10-23/h8-9,11-12,22,24H,5-7,10,13-21H2,1-4H3,(H,34,38)/t22-,31+/m0/s1
InChIKeyZBYCFBDFRSEQMD-WKRVVKTRSA-N
MW578.63 g/mol
LogP6.24
Rot. Bonds8

About tert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate

tert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate (PubChem CID 90282228) has the molecular formula C31H45Cl2N3O3 and a molecular weight of 578.63 g/mol. Its IUPAC name is tert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate
PubChem CID90282228
Molecular FormulaC31H45Cl2N3O3
Molecular Weight578.63 g/mol
Exact Mass577.28
IUPAC Nametert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate
SMILESC[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)OC(C)(C)C)C(=O)NC1CCN(CC2=CCCCC2)CC1
InChIInChI=1S/C31H45Cl2N3O3/c1-22-18-36(20-25-26(32)11-8-12-27(25)33)21-31(22,17-28(37)39-30(2,3)4)29(38)34-24-13-15-35(16-14-24)19-23-9-6-5-7-10-23/h8-9,11-12,22,24H,5-7,10,13-21H2,1-4H3,(H,34,38)/t22-,31+/m0/s1
InChIKeyZBYCFBDFRSEQMD-WKRVVKTRSA-N
XLogP6.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(3R,4S)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate
CID 71293745
2-[(3R,4R)-3-[[(3S)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293711
2-[(3R,4R)-1-[(2-chloro-6-methylphenyl)methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293798
2-[(3R,4S)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 71293643
4-[[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 90282189
tert-butyl 4-[[(3R,4S)-1-benzyl-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 71293658
2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 118658600
2-[1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]pyrrolidin-3-yl]acetic acid
CID 78426012
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93491780
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93491779
1-(cyclohexen-1-ylmethyl)-N-methylpyrrolidin-3-amine
CID 130964315
tert-butyl N-[1-[[3-[2-(cyclohexen-1-yl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]methyl]piperidin-4-yl]carbamate
CID 55860589

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate (CID 90282228) is tert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate is C[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)OC(C)(C)C)C(=O)NC1CCN(CC2=CCCCC2)CC1.
What is the InChIKey of tert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate?
The InChIKey is ZBYCFBDFRSEQMD-WKRVVKTRSA-N. The full InChI is InChI=1S/C31H45Cl2N3O3/c1-22-18-36(20-25-26(32)11-8-12-27(25)33)21-31(22,17-28(37)39-30(2,3)4)29(38)34-24-13-15-35(16-14-24)19-23-9-6-5-7-10-23/h8-9,11-12,22,24H,5-7,10,13-21H2,1-4H3,(H,34,38)/t22-,31+/m0/s1.
What are the key properties of tert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate?
tert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate has a molecular weight of 578.63 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,4R)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate is sourced from PubChem (CID 90282228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).