tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate

C21H28N2O5 — CID 52513628

IUPACtert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H28N2O5/c1-21(2,3)28-20(26)23-12-4-5-17(23)13-27-19(25)15-8-10-16(11-9-15)22-18(24)14-6-7-14/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,22,24)/t17-/m1/s1
InChIKeySQRJIIORSDMNHJ-QGZVFWFLSA-N
MW388.46 g/mol
LogP3.59
Rot. Bonds5

About tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 52513628) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID52513628
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nametert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1COC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C21H28N2O5/c1-21(2,3)28-20(26)23-12-4-5-17(23)13-27-19(25)15-8-10-16(11-9-15)22-18(24)14-6-7-14/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,22,24)/t17-/m1/s1
InChIKeySQRJIIORSDMNHJ-QGZVFWFLSA-N
XLogP3.59
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 146146227
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tert-butyl (2R)-2-[(4-carbamoylphenyl)carbamoyl]pyrrolidine-1-carboxylate
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tert-butyl 2-(aminooxymethyl)piperidine-1-carboxylate
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tert-butyl (2S)-2-(methoxymethyl)pyrrolidine-1-carboxylate;ethane
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tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate (CID 52513628) is tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1COC(=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is SQRJIIORSDMNHJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-21(2,3)28-20(26)23-12-4-5-17(23)13-27-19(25)15-8-10-16(11-9-15)22-18(24)14-6-7-14/h8-11,14,17H,4-7,12-13H2,1-3H3,(H,22,24)/t17-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[4-(cyclopropanecarbonylamino)benzoyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 52513628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).