tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde

C25H39N3O7 — CID 157398002

IUPACtert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=CC1.CC(C)(C)OC(=O)N1CCC[C@H]1C=O.O=CC=O
InChIInChI=1S/C13H20N2O2.C10H17NO3.C2H2O2/c1-13(2,3)17-12(16)15-9-5-7-11(15)10-6-4-8-14-10;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;3-1-2-4/h4,8,11H,5-7,9H2,1-3H3;7-8H,4-6H2,1-3H3;1-2H/t11-;8-;/m00./s1
InChIKeyBMUOLAFYQZTBAY-IMSUZSGZSA-N
MW493.60 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde

tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde (PubChem CID 157398002) has the molecular formula C25H39N3O7 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde.

Molecular Properties

Compound Nametert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde
PubChem CID157398002
Molecular FormulaC25H39N3O7
Molecular Weight493.60 g/mol
Exact Mass493.28
IUPAC Nametert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=CC1.CC(C)(C)OC(=O)N1CCC[C@H]1C=O.O=CC=O
InChIInChI=1S/C13H20N2O2.C10H17NO3.C2H2O2/c1-13(2,3)17-12(16)15-9-5-7-11(15)10-6-4-8-14-10;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;3-1-2-4/h4,8,11H,5-7,9H2,1-3H3;7-8H,4-6H2,1-3H3;1-2H/t11-;8-;/m00./s1
InChIKeyBMUOLAFYQZTBAY-IMSUZSGZSA-N
XLogP3.71
TPSA122.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde
CID 161363057
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-(4-chloro-3H-pyrrol-2-yl)pyrrolidine-1-carboxylate
CID 158176511
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
tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
CID 114986170
(Z)-2-methyl-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 118937301
tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 122170287
tert-butyl 2-(2-chloroethenyl)pyrrolidine-1-carboxylate
CID 150319571
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde?
The IUPAC name of tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde (CID 157398002) is tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde.
What is the SMILES notation for tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde?
The canonical SMILES for tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=CC1.CC(C)(C)OC(=O)N1CCC[C@H]1C=O.O=CC=O.
What is the InChIKey of tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde?
The InChIKey is BMUOLAFYQZTBAY-IMSUZSGZSA-N. The full InChI is InChI=1S/C13H20N2O2.C10H17NO3.C2H2O2/c1-13(2,3)17-12(16)15-9-5-7-11(15)10-6-4-8-14-10;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;3-1-2-4/h4,8,11H,5-7,9H2,1-3H3;7-8H,4-6H2,1-3H3;1-2H/t11-;8-;/m00./s1.
What are the key properties of tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde?
tert-butyl (2S)-2-formylpyrrolidine-1-carboxylate;tert-butyl (2S)-2-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde has a molecular weight of 493.60 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 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-(3H-pyrrol-2-yl)pyrrolidine-1-carboxylate;oxaldehyde is sourced from PubChem (CID 157398002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).