tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate

C10H15Cl2NO3 — CID 141300395

IUPACtert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cl)(Cl)C[C@H]1C=O
InChIInChI=1S/C10H15Cl2NO3/c1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14/h5,7H,4,6H2,1-3H3/t7-/m0/s1
InChIKeyUQDCHVXNYCQYQR-ZETCQYMHSA-N
MW268.14 g/mol
LogP2.37
Rot. Bonds1

About tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate

tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate (PubChem CID 141300395) has the molecular formula C10H15Cl2NO3 and a molecular weight of 268.14 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate
PubChem CID141300395
Molecular FormulaC10H15Cl2NO3
Molecular Weight268.14 g/mol
Exact Mass267.04
IUPAC Nametert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cl)(Cl)C[C@H]1C=O
InChIInChI=1S/C10H15Cl2NO3/c1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14/h5,7H,4,6H2,1-3H3/t7-/m0/s1
InChIKeyUQDCHVXNYCQYQR-ZETCQYMHSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
tert-butyl (2S)-2-formyl-4-methylpyrrolidine-1-carboxylate
CID 86679299
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
tert-butyl 2-[tert-butyl(dimethyl)silyl]oxy-6-formyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 174050124
tert-butyl (4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 154003917
tert-butyl 2-formyl-4-hydroxypyrrolidine-1-carboxylate;methanol
CID 143021832
tert-butyl (2R,4S)-4-fluoro-2-formylpyrrolidine-1-carboxylate
CID 86614993
tert-butyl 2-[(E)-2-bromoethenyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 165471052
tert-butyl 3-formyl-7-oxa-2-azaspiro[3.5]nonane-2-carboxylate
CID 155970515
tert-butyl 4,4-difluoro-2-methylpyrrolidine-1-carboxylate;formic acid
CID 145420609
tert-butyl (2R,4S)-2-formyl-4-methoxypyrrolidine-1-carboxylate
CID 124652560
tert-butyl 3-formyl-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 84807201

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate (CID 141300395) is tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cl)(Cl)C[C@H]1C=O.
What is the InChIKey of tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate?
The InChIKey is UQDCHVXNYCQYQR-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15Cl2NO3/c1-9(2,3)16-8(15)13-6-10(11,12)4-7(13)5-14/h5,7H,4,6H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate?
tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate has a molecular weight of 268.14 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4,4-dichloro-2-formylpyrrolidine-1-carboxylate is sourced from PubChem (CID 141300395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).