methyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate

C23H36N2O6 — CID 118342484

IUPACmethyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CN(C(=O)OC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H36N2O6/c1-21(2,3)31-20(28)25(13-18(26)24-7-5-6-17(24)19(27)30-4)22-9-15-8-16(10-22)12-23(29,11-15)14-22/h15-17,29H,5-14H2,1-4H3
InChIKeyBHRSEPVINGDQAC-UHFFFAOYSA-N
MW436.55 g/mol
LogP2.47
Rot. Bonds4

About methyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate

methyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 118342484) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is methyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID118342484
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Namemethyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CN(C(=O)OC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H36N2O6/c1-21(2,3)31-20(28)25(13-18(26)24-7-5-6-17(24)19(27)30-4)22-9-15-8-16(10-22)12-23(29,11-15)14-22/h15-17,29H,5-14H2,1-4H3
InChIKeyBHRSEPVINGDQAC-UHFFFAOYSA-N
XLogP2.47
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate (CID 118342484) is methyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)CN(C(=O)OC(C)(C)C)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of methyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is BHRSEPVINGDQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O6/c1-21(2,3)31-20(28)25(13-18(26)24-7-5-6-17(24)19(27)30-4)22-9-15-8-16(10-22)12-23(29,11-15)14-22/h15-17,29H,5-14H2,1-4H3.
What are the key properties of methyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate?
methyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3-hydroxy-1-adamantyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118342484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).