1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate

C24H44N2O5 — CID 122213395

IUPAC1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCC[C@@H](CCCC(=O)NC)OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H44N2O5/c1-6-7-8-9-10-11-14-19(15-12-17-21(27)25-5)30-22(28)20-16-13-18-26(20)23(29)31-24(2,3)4/h19-20H,6-18H2,1-5H3,(H,25,27)/t19-,20?/m0/s1
InChIKeyUQRWCILGEDCSGD-XJDOXCRVSA-N
MW440.63 g/mol
LogP4.96
Rot. Bonds13

About 1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate (PubChem CID 122213395) has the molecular formula C24H44N2O5 and a molecular weight of 440.63 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate
PubChem CID122213395
Molecular FormulaC24H44N2O5
Molecular Weight440.63 g/mol
Exact Mass440.33
IUPAC Name1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate
SMILESCCCCCCCC[C@@H](CCCC(=O)NC)OC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H44N2O5/c1-6-7-8-9-10-11-14-19(15-12-17-21(27)25-5)30-22(28)20-16-13-18-26(20)23(29)31-24(2,3)4/h19-20H,6-18H2,1-5H3,(H,25,27)/t19-,20?/m0/s1
InChIKeyUQRWCILGEDCSGD-XJDOXCRVSA-N
XLogP4.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 118168805
2-O-(1-aminotridecylideneamino) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-hex-1-en-2-yl pyrrolidine-1,2-dicarboxylate
CID 73010431
1-O-tert-butyl 2-O-[2-(tert-butylamino)-1-[(2S,3R)-3-heptyloxiran-2-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 70676407
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carbonyl]amino]-6-oxohexanoic acid
CID 57155047
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
CID 21019257
tert-butyl (2R)-2-(octylcarbamoyl)piperidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 160831037

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate (CID 122213395) is 1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate is CCCCCCCC[C@@H](CCCC(=O)NC)OC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate?
The InChIKey is UQRWCILGEDCSGD-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H44N2O5/c1-6-7-8-9-10-11-14-19(15-12-17-21(27)25-5)30-22(28)20-16-13-18-26(20)23(29)31-24(2,3)4/h19-20H,6-18H2,1-5H3,(H,25,27)/t19-,20?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate has a molecular weight of 440.63 g/mol, XLogP of 4.96, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[(5S)-1-(methylamino)-1-oxotridecan-5-yl] pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 122213395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).