1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate

C22H37N3O5 — CID 124853691

IUPAC1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](N[C@H]2CCN(C(=O)C3CCCC3)C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O5/c1-5-29-20(27)18-17(11-13-25(18)21(28)30-22(2,3)4)23-16-10-12-24(14-16)19(26)15-8-6-7-9-15/h15-18,23H,5-14H2,1-4H3/t16-,17-,18-/m0/s1
InChIKeyWBKXAKZXEATMAC-BZSNNMDCSA-N
MW423.55 g/mol
LogP2.31
Rot. Bonds5

About 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate (PubChem CID 124853691) has the molecular formula C22H37N3O5 and a molecular weight of 423.55 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate
PubChem CID124853691
Molecular FormulaC22H37N3O5
Molecular Weight423.55 g/mol
Exact Mass423.27
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](N[C@H]2CCN(C(=O)C3CCCC3)C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H37N3O5/c1-5-29-20(27)18-17(11-13-25(18)21(28)30-22(2,3)4)23-16-10-12-24(14-16)19(26)15-8-6-7-9-15/h15-18,23H,5-14H2,1-4H3/t16-,17-,18-/m0/s1
InChIKeyWBKXAKZXEATMAC-BZSNNMDCSA-N
XLogP2.31
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate (CID 124853691) is 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](N[C@H]2CCN(C(=O)C3CCCC3)C2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate?
The InChIKey is WBKXAKZXEATMAC-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H37N3O5/c1-5-29-20(27)18-17(11-13-25(18)21(28)30-22(2,3)4)23-16-10-12-24(14-16)19(26)15-8-6-7-9-15/h15-18,23H,5-14H2,1-4H3/t16-,17-,18-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate has a molecular weight of 423.55 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl (2S,3S)-3-[[(3S)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]amino]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 124853691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).