tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate

C22H27NO4 — CID 67148408

IUPACtert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(24)23-16-10-15-19(23)20(25-17-11-6-4-7-12-17)26-18-13-8-5-9-14-18/h4-9,11-14,19-20H,10,15-16H2,1-3H3/t19-/m0/s1
InChIKeyNMZPFFQHPBJTPW-IBGZPJMESA-N
MW369.46 g/mol
LogP4.87
Rot. Bonds5

About tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 67148408) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
PubChem CID67148408
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nametert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)27-21(24)23-16-10-15-19(23)20(25-17-11-6-4-7-12-17)26-18-13-8-5-9-14-18/h4-9,11-14,19-20H,10,15-16H2,1-3H3/t19-/m0/s1
InChIKeyNMZPFFQHPBJTPW-IBGZPJMESA-N
XLogP4.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate
CID 68998686
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-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate
CID 69000587
tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
CID 102537736
tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
CID 168867691
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
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate (CID 67148408) is tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is NMZPFFQHPBJTPW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)27-21(24)23-16-10-15-19(23)20(25-17-11-6-4-7-12-17)26-18-13-8-5-9-14-18/h4-9,11-14,19-20H,10,15-16H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67148408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).