hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate

C21H31N3O6 — CID 137378711

IUPAChydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NC1(C(=O)OCO)CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H31N3O6/c1-15(22-19(28)30-20(2,3)4)17(26)23-21(18(27)29-14-25)10-11-24(13-21)12-16-8-6-5-7-9-16/h5-9,15,25H,10-14H2,1-4H3,(H,22,28)(H,23,26)
InChIKeyHGNSWATZGKEPOP-UHFFFAOYSA-N
MW421.49 g/mol
LogP1.15
Rot. Bonds7

About hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate

hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate (PubChem CID 137378711) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namehydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate
PubChem CID137378711
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Namehydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)NC1(C(=O)OCO)CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H31N3O6/c1-15(22-19(28)30-20(2,3)4)17(26)23-21(18(27)29-14-25)10-11-24(13-21)12-16-8-6-5-7-9-16/h5-9,15,25H,10-14H2,1-4H3,(H,22,28)(H,23,26)
InChIKeyHGNSWATZGKEPOP-UHFFFAOYSA-N
XLogP1.15
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 9-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-9-carboxylate
CID 11259520
tert-butyl N-(1-benzyl-4-methylpiperidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 139535988
ethyl 1-benzyl-3-(propylamino)pyrrolidine-3-carboxylate
CID 60796783
methyl 2-[1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]acetate
CID 164729551
ethyl 1-benzyl-3-(prop-2-enylamino)pyrrolidine-3-carboxylate
CID 62353874
tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate
CID 69415751
tert-butyl N-[2-(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-2-oxoethyl]carbamate
CID 130269222
tert-butyl 2-amino-2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate
CID 69414976
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropanoate
CID 15601609
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
tert-butyl N-[1-(1-benzyl-4-methylpyrrolidin-3-yl)ethyl]carbamate
CID 69076839
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate?
The IUPAC name of hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate (CID 137378711) is hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate.
What is the SMILES notation for hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate?
The canonical SMILES for hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate is CC(NC(=O)OC(C)(C)C)C(=O)NC1(C(=O)OCO)CCN(Cc2ccccc2)C1.
What is the InChIKey of hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate?
The InChIKey is HGNSWATZGKEPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-15(22-19(28)30-20(2,3)4)17(26)23-21(18(27)29-14-25)10-11-24(13-21)12-16-8-6-5-7-9-16/h5-9,15,25H,10-14H2,1-4H3,(H,22,28)(H,23,26).
What are the key properties of hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate?
hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 1-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 137378711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).