benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate

C22H33N3O5 — CID 57259596

IUPACbenzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCN(C(C)(C)C)[C@@]1(C(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H33N3O5/c1-20(2,3)25-13-12-16(24-19(28)30-21(4,5)6)22(25,17(23)26)18(27)29-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H2,23,26)(H,24,28)/t16?,22-/m0/s1
InChIKeyNLCNABKXWHIMPC-XLDIYJRPSA-N
MW419.52 g/mol
LogP2.35
Rot. Bonds5

About benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate

benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate (PubChem CID 57259596) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate
PubChem CID57259596
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Namebenzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCN(C(C)(C)C)[C@@]1(C(N)=O)C(=O)OCc1ccccc1
InChIInChI=1S/C22H33N3O5/c1-20(2,3)25-13-12-16(24-19(28)30-21(4,5)6)22(25,17(23)26)18(27)29-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H2,23,26)(H,24,28)/t16?,22-/m0/s1
InChIKeyNLCNABKXWHIMPC-XLDIYJRPSA-N
XLogP2.35
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate (CID 57259596) is benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)NC1CCN(C(C)(C)C)[C@@]1(C(N)=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate?
The InChIKey is NLCNABKXWHIMPC-XLDIYJRPSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-20(2,3)25-13-12-16(24-19(28)30-21(4,5)6)22(25,17(23)26)18(27)29-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3,(H2,23,26)(H,24,28)/t16?,22-/m0/s1.
What are the key properties of benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate?
benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57259596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).