prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate

C20H25N3O6 — CID 89096760

IUPACprop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESC=CCOC(=O)[C@H]1CCCN1C(=O)CNC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C20H25N3O6/c1-2-11-28-19(26)16-9-6-10-23(16)18(25)13-21-17(24)12-22-20(27)29-14-15-7-4-3-5-8-15/h2-5,7-8,16H,1,6,9-14H2,(H,21,24)(H,22,27)/t16-/m1/s1
InChIKeyUHKSSXIUCXWXGW-MRXNPFEDSA-N
MW403.44 g/mol
LogP0.75
Rot. Bonds9

About prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate

prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 89096760) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID89096760
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Nameprop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESC=CCOC(=O)[C@H]1CCCN1C(=O)CNC(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C20H25N3O6/c1-2-11-28-19(26)16-9-6-10-23(16)18(25)13-21-17(24)12-22-20(27)29-14-15-7-4-3-5-8-15/h2-5,7-8,16H,1,6,9-14H2,(H,21,24)(H,22,27)/t16-/m1/s1
InChIKeyUHKSSXIUCXWXGW-MRXNPFEDSA-N
XLogP0.75
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 24803212
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 124772821
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
benzyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 84576697
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
methyl (2S)-2-[[(2S)-1-[2-[[(2R)-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 98150484
methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 124772891
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
benzyl N-[2-[(2S)-2-[(dimethylamino)methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 95044789

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate (CID 89096760) is prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate is C=CCOC(=O)[C@H]1CCCN1C(=O)CNC(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is UHKSSXIUCXWXGW-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-2-11-28-19(26)16-9-6-10-23(16)18(25)13-21-17(24)12-22-20(27)29-14-15-7-4-3-5-8-15/h2-5,7-8,16H,1,6,9-14H2,(H,21,24)(H,22,27)/t16-/m1/s1.
What are the key properties of prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate?
prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 403.44 g/mol, XLogP of 0.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 89096760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).