1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate

C18H31NO3 — CID 131968676

IUPAC1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate
SMILESCC(CC1CCC(C)(C)C1(C)C)OC(=O)C1CCCN1C=O
InChIInChI=1S/C18H31NO3/c1-13(11-14-8-9-17(2,3)18(14,4)5)22-16(21)15-7-6-10-19(15)12-20/h12-15H,6-11H2,1-5H3
InChIKeyQHKMKDQKLCBMBH-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.39
Rot. Bonds5

About 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate

1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate (PubChem CID 131968676) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate
PubChem CID131968676
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate
SMILESCC(CC1CCC(C)(C)C1(C)C)OC(=O)C1CCCN1C=O
InChIInChI=1S/C18H31NO3/c1-13(11-14-8-9-17(2,3)18(14,4)5)22-16(21)15-7-6-10-19(15)12-20/h12-15H,6-11H2,1-5H3
InChIKeyQHKMKDQKLCBMBH-UHFFFAOYSA-N
XLogP3.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate?
The IUPAC name of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate (CID 131968676) is 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate.
What is the SMILES notation for 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate?
The canonical SMILES for 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate is CC(CC1CCC(C)(C)C1(C)C)OC(=O)C1CCCN1C=O.
What is the InChIKey of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate?
The InChIKey is QHKMKDQKLCBMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-13(11-14-8-9-17(2,3)18(14,4)5)22-16(21)15-7-6-10-19(15)12-20/h12-15H,6-11H2,1-5H3.
What are the key properties of 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate?
1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-formylpyrrolidine-2-carboxylate is sourced from PubChem (CID 131968676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).