tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate

C37H68N2O5 — CID 167532797

IUPACtert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESC=C(C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)CC(C)(C)C.CC(C)(C)CC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1
InChIInChI=1S/C19H35NO2.C18H33NO3/c1-14(11-17(2,3)4)10-15-12-19(8,9)20(13-15)16(21)22-18(5,6)7;1-16(2,3)11-14(20)9-13-10-18(7,8)19(12-13)15(21)22-17(4,5)6/h15H,1,10-13H2,2-9H3;13H,9-12H2,1-8H3/t15-;13-/m00/s1
InChIKeyAEVCBWPNZDLUOG-APOBRLNMSA-N
MW620.96 g/mol
LogP9.82
Rot. Bonds6

About tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate

tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 167532797) has the molecular formula C37H68N2O5 and a molecular weight of 620.96 g/mol. Its IUPAC name is tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID167532797
Molecular FormulaC37H68N2O5
Molecular Weight620.96 g/mol
Exact Mass620.51
IUPAC Nametert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESC=C(C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)CC(C)(C)C.CC(C)(C)CC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1
InChIInChI=1S/C19H35NO2.C18H33NO3/c1-14(11-17(2,3)4)10-15-12-19(8,9)20(13-15)16(21)22-18(5,6)7;1-16(2,3)11-14(20)9-13-10-18(7,8)19(12-13)15(21)22-17(4,5)6/h15H,1,10-13H2,2-9H3;13H,9-12H2,1-8H3/t15-;13-/m00/s1
InChIKeyAEVCBWPNZDLUOG-APOBRLNMSA-N
XLogP9.82
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.96
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

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CID 139416435
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CID 139389237
tert-butyl (4S)-4-(5-aminopentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139416268
bis(tert-butyl (4S)-4-(3-aminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate);oxalic acid
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CID 139389032
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tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate (CID 167532797) is tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate is C=C(C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1)CC(C)(C)C.CC(C)(C)CC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)C1.
What is the InChIKey of tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is AEVCBWPNZDLUOG-APOBRLNMSA-N. The full InChI is InChI=1S/C19H35NO2.C18H33NO3/c1-14(11-17(2,3)4)10-15-12-19(8,9)20(13-15)16(21)22-18(5,6)7;1-16(2,3)11-14(20)9-13-10-18(7,8)19(12-13)15(21)22-17(4,5)6/h15H,1,10-13H2,2-9H3;13H,9-12H2,1-8H3/t15-;13-/m00/s1.
What are the key properties of tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 620.96 g/mol, XLogP of 9.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(4,4-dimethyl-2-methylidenepentyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4R)-4-(4,4-dimethyl-2-oxopentyl)-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167532797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).