benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate

C19H28N2O4 — CID 164791293

IUPACbenzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O4/c1-14-11-21(18(23)24-13-15-9-7-6-8-10-15)12-16(14)20(5)17(22)25-19(2,3)4/h6-10,14,16H,11-13H2,1-5H3/t14-,16+/m1/s1
InChIKeyPETDMFUEUZQYRQ-ZBFHGGJFSA-N
MW348.44 g/mol
LogP3.51
Rot. Bonds3

About benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate

benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 164791293) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID164791293
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Namebenzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O4/c1-14-11-21(18(23)24-13-15-9-7-6-8-10-15)12-16(14)20(5)17(22)25-19(2,3)4/h6-10,14,16H,11-13H2,1-5H3/t14-,16+/m1/s1
InChIKeyPETDMFUEUZQYRQ-ZBFHGGJFSA-N
XLogP3.51
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86708513
benzyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-hydroxypiperidine-1-carboxylate
CID 59455623
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 158771336
4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate
CID 161087468
benzyl 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86222796
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate (CID 164791293) is benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate is C[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is PETDMFUEUZQYRQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-14-11-21(18(23)24-13-15-9-7-6-8-10-15)12-16(14)20(5)17(22)25-19(2,3)4/h6-10,14,16H,11-13H2,1-5H3/t14-,16+/m1/s1.
What are the key properties of benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate?
benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R)-3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 164791293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).