benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate

C21H28N4O4 — CID 153444626

IUPACbenzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCc1cnn([C@@H]2CCN(C(=O)OCc3ccccc3)C2)c1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-19(26)22-11-17-12-23-25(13-17)18-9-10-24(14-18)20(27)28-15-16-7-5-4-6-8-16/h4-8,12-13,18H,9-11,14-15H2,1-3H3,(H,22,26)/t18-/m1/s1
InChIKeyDJDARBMTEXNOJD-GOSISDBHSA-N
MW400.48 g/mol
LogP3.49
Rot. Bonds5

About benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate

benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 153444626) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID153444626
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namebenzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCc1cnn([C@@H]2CCN(C(=O)OCc3ccccc3)C2)c1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-19(26)22-11-17-12-23-25(13-17)18-9-10-24(14-18)20(27)28-15-16-7-5-4-6-8-16/h4-8,12-13,18H,9-11,14-15H2,1-3H3,(H,22,26)/t18-/m1/s1
InChIKeyDJDARBMTEXNOJD-GOSISDBHSA-N
XLogP3.49
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 174995005
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benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate
CID 156613475
benzyl 3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 153444626) is benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NCc1cnn([C@@H]2CCN(C(=O)OCc3ccccc3)C2)c1.
What is the InChIKey of benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is DJDARBMTEXNOJD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2,3)29-19(26)22-11-17-12-23-25(13-17)18-9-10-24(14-18)20(27)28-15-16-7-5-4-6-8-16/h4-8,12-13,18H,9-11,14-15H2,1-3H3,(H,22,26)/t18-/m1/s1.
What are the key properties of benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153444626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).