dimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate

C20H27N3O6 — CID 135016445

IUPACdimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1C([C@H](C)NC(=O)OC(C)(C)C)=NN(c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C20H27N3O6/c1-12(21-19(26)29-20(2,3)4)15-14(17(24)27-5)16(18(25)28-6)23(22-15)13-10-8-7-9-11-13/h7-12,14,16H,1-6H3,(H,21,26)/t12-,14-,16-/m0/s1
InChIKeyINMSGHOICFPYLW-NOLJZWGESA-N
MW405.45 g/mol
LogP2.11
Rot. Bonds5

About dimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate

dimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate (PubChem CID 135016445) has the molecular formula C20H27N3O6 and a molecular weight of 405.45 g/mol. Its IUPAC name is dimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
PubChem CID135016445
Molecular FormulaC20H27N3O6
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Namedimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate
SMILESCOC(=O)[C@H]1C([C@H](C)NC(=O)OC(C)(C)C)=NN(c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C20H27N3O6/c1-12(21-19(26)29-20(2,3)4)15-14(17(24)27-5)16(18(25)28-6)23(22-15)13-10-8-7-9-11-13/h7-12,14,16H,1-6H3,(H,21,26)/t12-,14-,16-/m0/s1
InChIKeyINMSGHOICFPYLW-NOLJZWGESA-N
XLogP2.11
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid
CID 135017164
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
CID 166163893
tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 97312989
tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate
CID 141472588
tert-butyl N-[(1S)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 165085489
tert-butyl N-[(2R)-3-methyl-1-[(2-phenylacetyl)amino]butan-2-yl]carbamate
CID 86611436
methyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate
CID 69018722
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 130470626

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate (CID 135016445) is dimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate is COC(=O)[C@H]1C([C@H](C)NC(=O)OC(C)(C)C)=NN(c2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate?
The InChIKey is INMSGHOICFPYLW-NOLJZWGESA-N. The full InChI is InChI=1S/C20H27N3O6/c1-12(21-19(26)29-20(2,3)4)15-14(17(24)27-5)16(18(25)28-6)23(22-15)13-10-8-7-9-11-13/h7-12,14,16H,1-6H3,(H,21,26)/t12-,14-,16-/m0/s1.
What are the key properties of dimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate?
dimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate has a molecular weight of 405.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4R)-5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-phenyl-3,4-dihydropyrazole-3,4-dicarboxylate is sourced from PubChem (CID 135016445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).