methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate

C19H24N2O5 — CID 15484642

IUPACmethyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
SMILESC=CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C19H24N2O5/c1-3-12-26-19(24)20-15(13-14-8-5-4-6-9-14)17(22)21-11-7-10-16(21)18(23)25-2/h3-6,8-9,15-16H,1,7,10-13H2,2H3,(H,20,24)/t15-,16-/m0/s1
InChIKeyAXHWNMFURMCICO-HOTGVXAUSA-N
MW360.41 g/mol
LogP1.67
Rot. Bonds7

About methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 15484642) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
PubChem CID15484642
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Namemethyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
SMILESC=CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C19H24N2O5/c1-3-12-26-19(24)20-15(13-14-8-5-4-6-9-14)17(22)21-11-7-10-16(21)18(23)25-2/h3-6,8-9,15-16H,1,7,10-13H2,2H3,(H,20,24)/t15-,16-/m0/s1
InChIKeyAXHWNMFURMCICO-HOTGVXAUSA-N
XLogP1.67
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 175747666
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
(2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170659
benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[9-oxo-9-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[(2R)-2-phenylmethoxycarbonylpyrrolidin-1-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]nonanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 53473369

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate (CID 15484642) is methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate is C=CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is AXHWNMFURMCICO-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-3-12-26-19(24)20-15(13-14-8-5-4-6-9-14)17(22)21-11-7-10-16(21)18(23)25-2/h3-6,8-9,15-16H,1,7,10-13H2,2H3,(H,20,24)/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15484642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).