(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate

C10H17NO3 — CID 141124477

IUPAC(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
SMILES[2H]CC(C)(C)OC(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-8H,4-6H2,1-3H3/t8-/m0/s1/i1D
InChIKeyYDBPZCVWPFMBDH-NTSAWBDMSA-N
MW200.26 g/mol
LogP1.58
Rot. Bonds1

About (1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate

(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate (PubChem CID 141124477) has the molecular formula C10H17NO3 and a molecular weight of 200.26 g/mol. Its IUPAC name is (1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
PubChem CID141124477
Molecular FormulaC10H17NO3
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
SMILES[2H]CC(C)(C)OC(=O)N1CCC[C@H]1C=O
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-8H,4-6H2,1-3H3/t8-/m0/s1/i1D
InChIKeyYDBPZCVWPFMBDH-NTSAWBDMSA-N
XLogP1.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.58
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 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl 2-(2-formylpyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 18699591
tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
CID 160782701
(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 118937301
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
tert-butyl (2S)-2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162399038
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
CID 142306510
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl (2S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]pyrrolidine-1-carboxylate
CID 11118647
tert-butyl 2-(3-methoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56993490
tert-butyl 2-[(E)-4-aminobut-1-enyl]pyrrolidine-1-carboxylate
CID 126844522

Frequently Asked Questions

What is the IUPAC name of (1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate?
The IUPAC name of (1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate (CID 141124477) is (1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for (1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate?
The canonical SMILES for (1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate is [2H]CC(C)(C)OC(=O)N1CCC[C@H]1C=O.
What is the InChIKey of (1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate?
The InChIKey is YDBPZCVWPFMBDH-NTSAWBDMSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-8H,4-6H2,1-3H3/t8-/m0/s1/i1D.
What are the key properties of (1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate?
(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 141124477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).