tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate

C21H26N2O6 — CID 10787286

IUPACtert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1C(=O)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O6/c1-21(2,3)29-20(27)22-11-7-10-15(22)18(25)23-16(12-17(23)24)19(26)28-13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyDVVSHJNGJKNLEB-HOTGVXAUSA-N
MW402.45 g/mol
LogP2.26
Rot. Bonds4

About tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 10787286) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID10787286
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Nametert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1C(=O)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O6/c1-21(2,3)29-20(27)22-11-7-10-15(22)18(25)23-16(12-17(23)24)19(26)28-13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-13H2,1-3H3/t15-,16-/m0/s1
InChIKeyDVVSHJNGJKNLEB-HOTGVXAUSA-N
XLogP2.26
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate
CID 67755128
2-O-benzyl 1-O-tert-butyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 11759402
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 10787286) is tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1C(=O)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is DVVSHJNGJKNLEB-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-21(2,3)29-20(27)22-11-7-10-15(22)18(25)23-16(12-17(23)24)19(26)28-13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-13H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 402.45 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4S)-2-oxo-4-phenylmethoxycarbonylazetidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10787286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).