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

C29H45N3O5 — CID 71293658

IUPACtert-butyl 4-[[(3R,4S)-1-benzyl-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@]1(CC(=O)OC(C)(C)C)C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H45N3O5/c1-21-18-31(19-22-11-9-8-10-12-22)20-29(21,17-24(33)36-27(2,3)4)25(34)30-23-13-15-32(16-14-23)26(35)37-28(5,6)7/h8-12,21,23H,13-20H2,1-7H3,(H,30,34)/t21-,29+/m1/s1
InChIKeyPTNHYZIKVMXOJU-PBBNMVCDSA-N
MW515.70 g/mol
LogP4.37
Rot. Bonds6

About 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

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 (PubChem CID 71293658) has the molecular formula C29H45N3O5 and a molecular weight of 515.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-[[(3R,4S)-1-benzyl-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID71293658
Molecular FormulaC29H45N3O5
Molecular Weight515.70 g/mol
Exact Mass515.34
IUPAC Nametert-butyl 4-[[(3R,4S)-1-benzyl-4-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@]1(CC(=O)OC(C)(C)C)C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H45N3O5/c1-21-18-31(19-22-11-9-8-10-12-22)20-29(21,17-24(33)36-27(2,3)4)25(34)30-23-13-15-32(16-14-23)26(35)37-28(5,6)7/h8-12,21,23H,13-20H2,1-7H3,(H,30,34)/t21-,29+/m1/s1
InChIKeyPTNHYZIKVMXOJU-PBBNMVCDSA-N
XLogP4.37
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.70
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 2-[(3R,4S)-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-1-[(2,6-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]acetate
CID 71293745
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
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl 4-[4-[(1-benzylpyrrolidin-3-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3475463
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
(3R,4S)-1-benzyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrrolidine-3-carboxylic acid
CID 6559132

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(Cc2ccccc2)C[C@]1(CC(=O)OC(C)(C)C)C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is PTNHYZIKVMXOJU-PBBNMVCDSA-N. The full InChI is InChI=1S/C29H45N3O5/c1-21-18-31(19-22-11-9-8-10-12-22)20-29(21,17-24(33)36-27(2,3)4)25(34)30-23-13-15-32(16-14-23)26(35)37-28(5,6)7/h8-12,21,23H,13-20H2,1-7H3,(H,30,34)/t21-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 515.70 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71293658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).