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

C22H32N4O5 — CID 165176941

IUPACbenzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C22H32N4O5/c1-22(2,3)31-19(27)23-18-9-10-26(15-18)20(28)24-11-13-25(14-12-24)21(29)30-16-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3,(H,23,27)/t18-/m1/s1
InChIKeyPNTZJECVYTZEFV-GOSISDBHSA-N
MW432.52 g/mol
LogP2.66
Rot. Bonds3

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

benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 165176941) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
PubChem CID165176941
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Namebenzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C22H32N4O5/c1-22(2,3)31-19(27)23-18-9-10-26(15-18)20(28)24-11-13-25(14-12-24)21(29)30-16-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3,(H,23,27)/t18-/m1/s1
InChIKeyPNTZJECVYTZEFV-GOSISDBHSA-N
XLogP2.66
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 76614972
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 174995005
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 142425798
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]pyrrolidine-1-carboxylate
CID 118431252
benzyl 4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]piperidine-1-carboxylate
CID 146034151
benzyl 4-(2-methylbutan-2-yloxycarbonylamino)piperidine-1-carboxylate
CID 67159227
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
benzyl (5S)-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 142751835
benzyl 3-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 76773278
(3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 86722683

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate (CID 165176941) is benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate?
The InChIKey is PNTZJECVYTZEFV-GOSISDBHSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-22(2,3)31-19(27)23-18-9-10-26(15-18)20(28)24-11-13-25(14-12-24)21(29)30-16-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3,(H,23,27)/t18-/m1/s1.
What are the key properties of benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate?
benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 165176941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).