tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate

C23H29NO3 — CID 11845448

IUPACtert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO3/c1-5-8-20-14-21(15-24(20)22(25)27-23(2,3)4)26-16-17-11-12-18-9-6-7-10-19(18)13-17/h5-7,9-13,20-21H,1,8,14-16H2,2-4H3/t20-,21+/m1/s1
InChIKeySCELIXYQXIWCFB-RTWAWAEBSA-N
MW367.49 g/mol
LogP5.31
Rot. Bonds5

About tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 11845448) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID11845448
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Nametert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO3/c1-5-8-20-14-21(15-24(20)22(25)27-23(2,3)4)26-16-17-11-12-18-9-6-7-10-19(18)13-17/h5-7,9-13,20-21H,1,8,14-16H2,2-4H3/t20-,21+/m1/s1
InChIKeySCELIXYQXIWCFB-RTWAWAEBSA-N
XLogP5.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
tert-butyl (2R,4R)-2-(2,2-dimethyl-4,6-dioxo-1,3-dioxane-5-carbonyl)-4-(naphthalen-2-ylmethoxy)pyrrolidine-1-carboxylate
CID 11845998
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
ethyl 1-[[(2S,4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(naphthalen-2-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 118934741
tert-butyl (2S)-4,4-dimethyl-2-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxylate
CID 102042513
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
(2R,4S)-4-[(4-fluorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176761437
(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
CID 57486688
tert-butyl 3-(2-naphthalen-2-ylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948961
tert-butyl 4-ethoxy-2-(trityloxymethyl)pyrrolidine-1-carboxylate
CID 67293970
tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 101127168

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate (CID 11845448) is tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate is C=CC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is SCELIXYQXIWCFB-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H29NO3/c1-5-8-20-14-21(15-24(20)22(25)27-23(2,3)4)26-16-17-11-12-18-9-6-7-10-19(18)13-17/h5-7,9-13,20-21H,1,8,14-16H2,2-4H3/t20-,21+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11845448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).