bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid

C30H58N4O8 — CID 175729197

IUPACbis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCN)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCN)CC1(C)C.O=C(O)C(=O)O
InChIInChI=1S/2C14H28N2O2.C2H2O4/c2*1-13(2,3)18-12(17)16-10-11(7-6-8-15)9-14(16,4)5;3-1(4)2(5)6/h2*11H,6-10,15H2,1-5H3;(H,3,4)(H,5,6)/t2*11-;/m00./s1
InChIKeyVKLOAJFXQHKSJG-ISAZSYCMSA-N
MW602.81 g/mol
LogP4.68
Rot. Bonds6

About bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid

bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid (PubChem CID 175729197) has the molecular formula C30H58N4O8 and a molecular weight of 602.81 g/mol. Its IUPAC name is bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid.

Molecular Properties

Compound Namebis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
PubChem CID175729197
Molecular FormulaC30H58N4O8
Molecular Weight602.81 g/mol
Exact Mass602.43
IUPAC Namebis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCCN)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCN)CC1(C)C.O=C(O)C(=O)O
InChIInChI=1S/2C14H28N2O2.C2H2O4/c2*1-13(2,3)18-12(17)16-10-11(7-6-8-15)9-14(16,4)5;3-1(4)2(5)6/h2*11H,6-10,15H2,1-5H3;(H,3,4)(H,5,6)/t2*11-;/m00./s1
InChIKeyVKLOAJFXQHKSJG-ISAZSYCMSA-N
XLogP4.68
TPSA185.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.81
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
tert-butyl (4S)-4-(2-aminoethyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416435
tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389237
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
tert-butyl 2,2-dimethyl-4-[4-(methylamino)butyl]pyrrolidine-1-carboxylate
CID 139389032
tert-butyl (4R)-2,2-dimethyl-4-[3-(phenylmethoxycarbonylamino)propyl]pyrrolidine-1-carboxylate
CID 156623703
tert-butyl 4-[4-(4-aminosulfanylphenoxy)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428432
tert-butyl 4-(3-aminopropyl)-2-methyl-2-propylpyrrolidine-1-carboxylate;tert-butyl 2-methyl-4-(3-methylsulfonyloxypropyl)-2-propylpyrrolidine-1-carboxylate
CID 167542095
tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
tert-butyl 4-[4-(3-aminosulfanylpyrazol-1-yl)butyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428627
3-[(3R)-1-(1-aminoethenyl)-5,5-dimethylpyrrolidin-3-yl]propan-1-amine
CID 156638769
tert-butyl 4-[5-(5-aminosulfanyl-2-pyridinyl)pentyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 139428386

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid?
The IUPAC name of bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid (CID 175729197) is bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid.
What is the SMILES notation for bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid?
The canonical SMILES for bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid is CC(C)(C)OC(=O)N1C[C@@H](CCCN)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCCN)CC1(C)C.O=C(O)C(=O)O.
What is the InChIKey of bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid?
The InChIKey is VKLOAJFXQHKSJG-ISAZSYCMSA-N. The full InChI is InChI=1S/2C14H28N2O2.C2H2O4/c2*1-13(2,3)18-12(17)16-10-11(7-6-8-15)9-14(16,4)5;3-1(4)2(5)6/h2*11H,6-10,15H2,1-5H3;(H,3,4)(H,5,6)/t2*11-;/m00./s1.
What are the key properties of bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid?
bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid has a molecular weight of 602.81 g/mol, XLogP of 4.68, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid is sourced from PubChem (CID 175729197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).