ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

C22H40N2O6 — CID 11304934

IUPACditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(=O)N[C@@H](CC(C)C)[C@H]1[C@H](CO)C[C@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O6/c1-13(2)10-16(23-14(3)26)18-15(12-25)11-17(19(27)29-21(4,5)6)24(18)20(28)30-22(7,8)9/h13,15-18,25H,10-12H2,1-9H3,(H,23,26)/t15-,16-,17+,18+/m0/s1
InChIKeyKXKCLYWKPVQRHX-WNRNVDISSA-N
MW428.57 g/mol
LogP2.87
Rot. Bonds6

About ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate

ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 11304934) has the molecular formula C22H40N2O6 and a molecular weight of 428.57 g/mol. Its IUPAC name is ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID11304934
Molecular FormulaC22H40N2O6
Molecular Weight428.57 g/mol
Exact Mass428.29
IUPAC Nameditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(=O)N[C@@H](CC(C)C)[C@H]1[C@H](CO)C[C@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H40N2O6/c1-13(2)10-16(23-14(3)26)18-15(12-25)11-17(19(27)29-21(4,5)6)24(18)20(28)30-22(7,8)9/h13,15-18,25H,10-12H2,1-9H3,(H,23,26)/t15-,16-,17+,18+/m0/s1
InChIKeyKXKCLYWKPVQRHX-WNRNVDISSA-N
XLogP2.87
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 44448134
CID 503261
CID 503261
CID 503262
CID 503262
CID 162971756
CID 162971756
CID 163098812
CID 163098812
CID 134945538
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CID 24853879
CID 24853879
CID 11150684
CID 11150684

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate (CID 11304934) is ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is CC(=O)N[C@@H](CC(C)C)[C@H]1[C@H](CO)C[C@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is KXKCLYWKPVQRHX-WNRNVDISSA-N. The full InChI is InChI=1S/C22H40N2O6/c1-13(2)10-16(23-14(3)26)18-15(12-25)11-17(19(27)29-21(4,5)6)24(18)20(28)30-22(7,8)9/h13,15-18,25H,10-12H2,1-9H3,(H,23,26)/t15-,16-,17+,18+/m0/s1.
What are the key properties of ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 428.57 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11304934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).