tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate

C26H33N3O5 — CID 86751939

IUPACtert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCc1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CC(CO)C2c2ccccc2)c1
InChIInChI=1S/C26H33N3O5/c1-17-9-8-12-20(13-17)28-25(33)27-15-22(31)29-21(24(32)34-26(2,3)4)14-19(16-30)23(29)18-10-6-5-7-11-18/h5-13,19,21,23,30H,14-16H2,1-4H3,(H2,27,28,33)
InChIKeyAKBZSPIQVNVHHM-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate

tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate (PubChem CID 86751939) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
PubChem CID86751939
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Nametert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
SMILESCc1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CC(CO)C2c2ccccc2)c1
InChIInChI=1S/C26H33N3O5/c1-17-9-8-12-20(13-17)28-25(33)27-15-22(31)29-21(24(32)34-26(2,3)4)14-19(16-30)23(29)18-10-6-5-7-11-18/h5-13,19,21,23,30H,14-16H2,1-4H3,(H2,27,28,33)
InChIKeyAKBZSPIQVNVHHM-UHFFFAOYSA-N
XLogP3.41
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
tert-butyl 4-acetyl-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 86751927
tert-butyl 4-(dimethylcarbamoyl)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 139692966
tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 56995835
tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 57209305
tert-butyl 4-(benzylcarbamoyl)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 139692973
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
CID 19968213
propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 131719906
(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713201
2-[3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 19968212
2-[3-[[2-[2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-3-yl]-2-oxoethyl]carbamoylamino]phenyl]acetate
CID 19046180

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate (CID 86751939) is tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate is Cc1cccc(NC(=O)NCC(=O)N2C(C(=O)OC(C)(C)C)CC(CO)C2c2ccccc2)c1.
What is the InChIKey of tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is AKBZSPIQVNVHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-17-9-8-12-20(13-17)28-25(33)27-15-22(31)29-21(24(32)34-26(2,3)4)14-19(16-30)23(29)18-10-6-5-7-11-18/h5-13,19,21,23,30H,14-16H2,1-4H3,(H2,27,28,33).
What are the key properties of tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate?
tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxymethyl)-1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 86751939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).