ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde

C20H30N2O5 — CID 158231708

IUPACethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde
SMILESC=O.CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCC[C@H]1O
InChIInChI=1S/C19H28N2O4.CH2O/c1-3-25-19(24)16(12-11-15-8-5-4-6-9-15)20-14(2)18(23)21-13-7-10-17(21)22;1-2/h4-6,8-9,14,16-17,20,22H,3,7,10-13H2,1-2H3;1H2/t14?,16?,17-;/m1./s1
InChIKeyGELLZLRJEFSALN-BGKPDAJOSA-N
MW378.47 g/mol
LogP1.28
Rot. Bonds8

About ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde

ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde (PubChem CID 158231708) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde.

Molecular Properties

Compound Nameethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde
PubChem CID158231708
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Nameethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde
SMILESC=O.CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCC[C@H]1O
InChIInChI=1S/C19H28N2O4.CH2O/c1-3-25-19(24)16(12-11-15-8-5-4-6-9-15)20-14(2)18(23)21-13-7-10-17(21)22;1-2/h4-6,8-9,14,16-17,20,22H,3,7,10-13H2,1-2H3;1H2/t14?,16?,17-;/m1./s1
InChIKeyGELLZLRJEFSALN-BGKPDAJOSA-N
XLogP1.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
ethyl 2-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 173256308
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456
(Z)-but-2-enedioic acid;bis((2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid)
CID 66649424
(Z)-but-2-enedioic acid;(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 5388961
ethyl (2S)-2-[[(2S)-1-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl)-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 90766489
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid;piperazine-2,3-dione
CID 70097361
methyl (2S)-1-[(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70538193
(6S)-5-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-1,5-oxazecane-6-carboxylic acid
CID 67852387
ethyl 2-[[(2S)-1-oxo-1-[(2S)-2-(prop-2-enylsulfonylcarbamoyl)pyrrolidin-1-yl]propan-2-yl]amino]-4-phenylbutanoate
CID 70514373
4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70339463
(3S,4aS,8aS)-2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
CID 67826146

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde?
The IUPAC name of ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde (CID 158231708) is ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde.
What is the SMILES notation for ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde?
The canonical SMILES for ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde is C=O.CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCC[C@H]1O.
What is the InChIKey of ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde?
The InChIKey is GELLZLRJEFSALN-BGKPDAJOSA-N. The full InChI is InChI=1S/C19H28N2O4.CH2O/c1-3-25-19(24)16(12-11-15-8-5-4-6-9-15)20-14(2)18(23)21-13-7-10-17(21)22;1-2/h4-6,8-9,14,16-17,20,22H,3,7,10-13H2,1-2H3;1H2/t14?,16?,17-;/m1./s1.
What are the key properties of ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde?
ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde has a molecular weight of 378.47 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2R)-2-hydroxypyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;formaldehyde is sourced from PubChem (CID 158231708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).