tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine

C15H22N2O3 — CID 177023787

IUPACtert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine
SMILESCC(C)(C)OC(=O)N1CC[C@H](C=O)C1.c1ccncc1
InChIInChI=1S/C10H17NO3.C5H5N/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12;1-2-4-6-5-3-1/h7-8H,4-6H2,1-3H3;1-5H/t8-;/m0./s1
InChIKeySJRMSWSKWCBBPT-QRPNPIFTSA-N
MW278.35 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine

tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine (PubChem CID 177023787) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine.

Molecular Properties

Compound Nametert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine
PubChem CID177023787
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nametert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine
SMILESCC(C)(C)OC(=O)N1CC[C@H](C=O)C1.c1ccncc1
InChIInChI=1S/C10H17NO3.C5H5N/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12;1-2-4-6-5-3-1/h7-8H,4-6H2,1-3H3;1-5H/t8-;/m0./s1
InChIKeySJRMSWSKWCBBPT-QRPNPIFTSA-N
XLogP2.52
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
bicyclo[2.2.0]hexane;tert-butyl 4-formylpiperidine-1-carboxylate
CID 174479814
tert-butyl 3-formylazetidine-1-carboxylate;ethane;hydrate
CID 156709755
tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate
CID 67382808
tert-butyl 4-(2-pyridin-4-ylethenyl)piperidine-1-carboxylate
CID 67067068
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
CID 143706686
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
CID 97289468
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
(E)-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]prop-2-enoic acid
CID 95386838
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
CID 125183576

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine?
The IUPAC name of tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine (CID 177023787) is tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine.
What is the SMILES notation for tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine?
The canonical SMILES for tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine is CC(C)(C)OC(=O)N1CC[C@H](C=O)C1.c1ccncc1.
What is the InChIKey of tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine?
The InChIKey is SJRMSWSKWCBBPT-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H17NO3.C5H5N/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12;1-2-4-6-5-3-1/h7-8H,4-6H2,1-3H3;1-5H/t8-;/m0./s1.
What are the key properties of tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine?
tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine has a molecular weight of 278.35 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-formylpyrrolidine-1-carboxylate;pyridine is sourced from PubChem (CID 177023787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).