tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate

C11H19NO3 — CID 88558644

IUPACtert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C=O
InChIInChI=1S/C11H19NO3/c1-8-5-12(6-9(8)7-13)10(14)15-11(2,3)4/h7-9H,5-6H2,1-4H3/t8-,9+/m1/s1
InChIKeyPSJXHSVETDSBRJ-BDAKNGLRSA-N
MW213.28 g/mol
LogP1.69
Rot. Bonds1

About tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate (PubChem CID 88558644) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate
PubChem CID88558644
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C=O
InChIInChI=1S/C11H19NO3/c1-8-5-12(6-9(8)7-13)10(14)15-11(2,3)4/h7-9H,5-6H2,1-4H3/t8-,9+/m1/s1
InChIKeyPSJXHSVETDSBRJ-BDAKNGLRSA-N
XLogP1.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-formylpyrrolidine-1-carboxylate
CID 1514342
(+-)-1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxaldehyde
CID 4692112
tert-Butyl 3-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 53415273
Tert-butyl 3-formyl-3-methylpyrrolidine-1-carboxylate
CID 75481477
tert-butyl (3R)-3-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 95479925
tert-butyl (3S)-3-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 95479926
1-Boc-4,4-dimethylpyrrolidine-3-carbaldehyde
CID 117274681
Tert-butyl 4-formyl-2-methylpyrrolidine-1-carboxylate
CID 118572839
Tert-butyl 3-formyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 146048449
Tert-butyl 3-formyl-2,2-dimethylpyrrolidine-1-carboxylate
CID 146155739
Tert-butyl 3-(1-oxopropan-2-yl)azetidine-1-carboxylate
CID 83909851
Tert-butyl 3-ethyl-3-formylpyrrolidine-1-carboxylate
CID 129964233

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate (CID 88558644) is tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C=O.
What is the InChIKey of tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate?
The InChIKey is PSJXHSVETDSBRJ-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8-5-12(6-9(8)7-13)10(14)15-11(2,3)4/h7-9H,5-6H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-formyl-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 88558644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).