tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate

C27H33N3O6 — CID 57209305

IUPACtert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)c1cccc(NC(=O)NCC(=O)N2[C@@H](c3ccccc3)CC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H33N3O6/c1-5-35-24(32)19-12-9-13-20(16-19)29-26(34)28-17-23(31)30-21(18-10-7-6-8-11-18)14-15-22(30)25(33)36-27(2,3)4/h6-13,16,21-22H,5,14-15,17H2,1-4H3,(H2,28,29,34)/t21-,22+/m1/s1
InChIKeyPWPKCECUOPDVMM-YADHBBJMSA-N
MW495.58 g/mol
LogP4.06
Rot. Bonds7

About tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate

tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate (PubChem CID 57209305) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
PubChem CID57209305
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Nametert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)c1cccc(NC(=O)NCC(=O)N2[C@@H](c3ccccc3)CC[C@H]2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H33N3O6/c1-5-35-24(32)19-12-9-13-20(16-19)29-26(34)28-17-23(31)30-21(18-10-7-6-8-11-18)14-15-22(30)25(33)36-27(2,3)4/h6-13,16,21-22H,5,14-15,17H2,1-4H3,(H2,28,29,34)/t21-,22+/m1/s1
InChIKeyPWPKCECUOPDVMM-YADHBBJMSA-N
XLogP4.06
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 56995835
tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 139692973
1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19968084
tert-butyl (2S,5R)-5-(1H-indol-3-yl)-1-[2-[[3-(2-trimethylsilylethoxycarbonyl)phenyl]carbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 57112296
tert-butyl 4-acetyl-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 86751927
propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 131719906
tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 139692966
1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 87814592
4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 67656847
tert-butyl 5,5-diphenyl-1-[2-[(3-phenylmethoxycarbonylphenyl)carbamoylamino]acetyl]pyrrolidine-2-carboxylate
CID 57206319
1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpyrrolidine-3-carboxylic acid
CID 86751902
2-O-tert-butyl 4-O-methyl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2,4-dicarboxylate
CID 86751903

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate (CID 57209305) is tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)c1cccc(NC(=O)NCC(=O)N2[C@@H](c3ccccc3)CC[C@H]2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is PWPKCECUOPDVMM-YADHBBJMSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-5-35-24(32)19-12-9-13-20(16-19)29-26(34)28-17-23(31)30-21(18-10-7-6-8-11-18)14-15-22(30)25(33)36-27(2,3)4/h6-13,16,21-22H,5,14-15,17H2,1-4H3,(H2,28,29,34)/t21-,22+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 57209305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).