bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate

C24H29NO4 — CID 68998686

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate
SMILESCC(=O)C(Oc1ccccc1)C1CCCN1C(=O)OC(C)(C)C.c1cc2ccc1-2
InChIInChI=1S/C18H25NO4.C6H4/c1-13(20)16(22-14-9-6-5-7-10-14)15-11-8-12-19(15)17(21)23-18(2,3)4;1-2-6-4-3-5(1)6/h5-7,9-10,15-16H,8,11-12H2,1-4H3;1-4H
InChIKeyBJAHPBZNZQBHHU-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.09
Rot. Bonds4

About bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate

bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate (PubChem CID 68998686) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate
PubChem CID68998686
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate
SMILESCC(=O)C(Oc1ccccc1)C1CCCN1C(=O)OC(C)(C)C.c1cc2ccc1-2
InChIInChI=1S/C18H25NO4.C6H4/c1-13(20)16(22-14-9-6-5-7-10-14)15-11-8-12-19(15)17(21)23-18(2,3)4;1-2-6-4-3-5(1)6/h5-7,9-10,15-16H,8,11-12H2,1-4H3;1-4H
InChIKeyBJAHPBZNZQBHHU-UHFFFAOYSA-N
XLogP5.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate
CID 69000587
tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
CID 102537736
(2S)-2-methoxy-2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 86339939
tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
CID 168867691
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 82308615

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate (CID 68998686) is bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate is CC(=O)C(Oc1ccccc1)C1CCCN1C(=O)OC(C)(C)C.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate?
The InChIKey is BJAHPBZNZQBHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4.C6H4/c1-13(20)16(22-14-9-6-5-7-10-14)15-11-8-12-19(15)17(21)23-18(2,3)4;1-2-6-4-3-5(1)6/h5-7,9-10,15-16H,8,11-12H2,1-4H3;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate?
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 68998686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).