2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

C23H43N3O4 — CID 118255429

IUPAC2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCC(N)=NOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H43N3O4/c1-5-6-7-8-9-10-11-12-13-14-17-20(24)25-30-21(27)19-16-15-18-26(19)22(28)29-23(2,3)4/h19H,5-18H2,1-4H3,(H2,24,25)/t19-/m0/s1
InChIKeyMVUNNSICJZMHLI-IBGZPJMESA-N
MW425.61 g/mol
LogP5.51
Rot. Bonds13

About 2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 118255429) has the molecular formula C23H43N3O4 and a molecular weight of 425.61 g/mol. Its IUPAC name is 2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID118255429
Molecular FormulaC23H43N3O4
Molecular Weight425.61 g/mol
Exact Mass425.33
IUPAC Name2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCCCCCCC(N)=NOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H43N3O4/c1-5-6-7-8-9-10-11-12-13-14-17-20(24)25-30-21(27)19-16-15-18-26(19)22(28)29-23(2,3)4/h19H,5-18H2,1-4H3,(H2,24,25)/t19-/m0/s1
InChIKeyMVUNNSICJZMHLI-IBGZPJMESA-N
XLogP5.51
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate
CID 73010431
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate
CID 122213395
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
CID 155769942
CID 155769942
tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
CID 165464367
1-O-tert-butyl 2-O-[1-[7-octanoyloxy-6-(octanoyloxymethyl)heptanoyl]oxyhexadecan-4-yl] pyrrolidine-1,2-dicarboxylate
CID 118168805
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-cyclopentyl pyrrolidine-1,2-dicarboxylate
CID 71904508

Frequently Asked Questions

What is the IUPAC name of 2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 118255429) is 2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is CCCCCCCCCCCCC(N)=NOC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is MVUNNSICJZMHLI-IBGZPJMESA-N. The full InChI is InChI=1S/C23H43N3O4/c1-5-6-7-8-9-10-11-12-13-14-17-20(24)25-30-21(27)19-16-15-18-26(19)22(28)29-23(2,3)4/h19H,5-18H2,1-4H3,(H2,24,25)/t19-/m0/s1.
What are the key properties of 2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 425.61 g/mol, XLogP of 5.51, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118255429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).