[(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate

C21H33N3O5 — CID 66885230

IUPAC[(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CN(C(=O)OC2C3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C21H33N3O5/c1-20(2,3)29-18(26)23-9-13-10-24(11-13)19(27)28-16-14-4-12-5-15(16)8-21(6-12,7-14)17(22)25/h12-16H,4-11H2,1-3H3,(H2,22,25)(H,23,26)/t12?,14-,15?,16?,21?/m0/s1
InChIKeyNDUDRKGJWCFBRF-IARSERNASA-N
MW407.51 g/mol
LogP2.26
Rot. Bonds4

About [(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate

[(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate (PubChem CID 66885230) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate
PubChem CID66885230
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name[(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CN(C(=O)OC2C3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1
InChIInChI=1S/C21H33N3O5/c1-20(2,3)29-18(26)23-9-13-10-24(11-13)19(27)28-16-14-4-12-5-15(16)8-21(6-12,7-14)17(22)25/h12-16H,4-11H2,1-3H3,(H2,22,25)(H,23,26)/t12?,14-,15?,16?,21?/m0/s1
InChIKeyNDUDRKGJWCFBRF-IARSERNASA-N
XLogP2.26
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 5-O-[(1R,3S)-5-carbamoyl-2-adamantyl] 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 66883343
[(1R)-5-carbamoyl-2-adamantyl] 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 66884734
[(1S)-5-carbamoyl-2-adamantyl] (3R)-3-(2-methylpropoxycarbonylamino)pyrrolidine-1-carboxylate
CID 123923589
[(1R,3R)-5-methoxycarbonyl-2-adamantyl] 3-aminopyrrolidine-1-carboxylate
CID 140562342
tert-butyl N-[[(3S)-1-[2-(2-adamantyl)acetyl]pyrrolidin-3-yl]methyl]carbamate
CID 58254849
1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate
CID 58137263
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 170984745
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[1-(2-adamantylcarbamoyl)pyrrolidin-3-yl]methyl]carbamate
CID 77483874
(5-carbamoyl-2-adamantyl) 3-(2-methylpyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 58171585
[(1S,3R)-5-carbamoyl-2-adamantyl] 3-(2-hydroxy-2-methylpropyl)-3-phenylpyrrolidine-1-carboxylate
CID 67480031
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate?
The IUPAC name of [(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate (CID 66885230) is [(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for [(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate?
The canonical SMILES for [(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)NCC1CN(C(=O)OC2C3CC4C[C@H]2CC(C(N)=O)(C4)C3)C1.
What is the InChIKey of [(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate?
The InChIKey is NDUDRKGJWCFBRF-IARSERNASA-N. The full InChI is InChI=1S/C21H33N3O5/c1-20(2,3)29-18(26)23-9-13-10-24(11-13)19(27)28-16-14-4-12-5-15(16)8-21(6-12,7-14)17(22)25/h12-16H,4-11H2,1-3H3,(H2,22,25)(H,23,26)/t12?,14-,15?,16?,21?/m0/s1.
What are the key properties of [(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate?
[(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-carbamoyl-2-adamantyl] 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 66885230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).