tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde

C24H38N4O7 — CID 161363057

IUPACtert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=O.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc[nH]1.O=CC=O
InChIInChI=1S/C12H19N3O2.C10H17NO3.C2H2O2/c1-12(2,3)17-11(16)15-8-4-5-9(15)10-13-6-7-14-10;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;3-1-2-4/h6-7,9H,4-5,8H2,1-3H3,(H,13,14);7-8H,4-6H2,1-3H3;1-2H/t9-;8-;/m00./s1
InChIKeyVPLDVPDIBAKSQT-BFLLFUATSA-N
MW494.59 g/mol
LogP3.45
Rot. Bonds3

About tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde

tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde (PubChem CID 161363057) has the molecular formula C24H38N4O7 and a molecular weight of 494.59 g/mol. Its IUPAC name is tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde.

Molecular Properties

Compound Nametert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde
PubChem CID161363057
Molecular FormulaC24H38N4O7
Molecular Weight494.59 g/mol
Exact Mass494.27
IUPAC Nametert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C=O.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc[nH]1.O=CC=O
InChIInChI=1S/C12H19N3O2.C10H17NO3.C2H2O2/c1-12(2,3)17-11(16)15-8-4-5-9(15)10-13-6-7-14-10;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;3-1-2-4/h6-7,9H,4-5,8H2,1-3H3,(H,13,14);7-8H,4-6H2,1-3H3;1-2H/t9-;8-;/m00./s1
InChIKeyVPLDVPDIBAKSQT-BFLLFUATSA-N
XLogP3.45
TPSA138.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde
CID 157398002
tert-butyl 2-formylpiperidine-1-carboxylate;ethane
CID 145071320
(1-deuterio-2-methylpropan-2-yl) (2S)-2-formylpyrrolidine-1-carboxylate
CID 141124477
tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate
CID 124997181
tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 58501743
tert-butyl 2-(2-formylpyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 18699591
methyl N-[2-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 144971063
tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
CID 114986170
tert-butyl 2-formylpiperidine-1-carboxylate;tert-butyl 2-(hydroxymethyl)piperidine-1-carboxylate;methane
CID 160782701
tert-butyl (2S)-2-(7-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)pyrrolidine-1-carboxylate
CID 58425768
tert-butyl 2-(3-chloropyrazin-2-yl)azetidine-1-carboxylate
CID 174701706
tert-butyl 2-[(E)-2-pyrimidin-4-ylethenyl]pyrrolidine-1-carboxylate
CID 67318790

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde?
The IUPAC name of tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde (CID 161363057) is tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde.
What is the SMILES notation for tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde?
The canonical SMILES for tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde is CC(C)(C)OC(=O)N1CCC[C@H]1C=O.CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc[nH]1.O=CC=O.
What is the InChIKey of tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde?
The InChIKey is VPLDVPDIBAKSQT-BFLLFUATSA-N. The full InChI is InChI=1S/C12H19N3O2.C10H17NO3.C2H2O2/c1-12(2,3)17-11(16)15-8-4-5-9(15)10-13-6-7-14-10;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;3-1-2-4/h6-7,9H,4-5,8H2,1-3H3,(H,13,14);7-8H,4-6H2,1-3H3;1-2H/t9-;8-;/m00./s1.
What are the key properties of tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde?
tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde has a molecular weight of 494.59 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde is sourced from PubChem (CID 161363057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).