dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate

C19H25NO4 — CID 10568492

IUPACdimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate
SMILESCOC(=O)CC/C(C(=O)OC)=C1/CCCN1[C@H](C)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-14(15-8-5-4-6-9-15)20-13-7-10-17(20)16(19(22)24-3)11-12-18(21)23-2/h4-6,8-9,14H,7,10-13H2,1-3H3/b17-16+/t14-/m1/s1
InChIKeyXVHSPQIYKXINRG-UVTIVQHFSA-N
MW331.41 g/mol
LogP3.22
Rot. Bonds6

About dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate

dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate (PubChem CID 10568492) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate
PubChem CID10568492
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Namedimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate
SMILESCOC(=O)CC/C(C(=O)OC)=C1/CCCN1[C@H](C)c1ccccc1
InChIInChI=1S/C19H25NO4/c1-14(15-8-5-4-6-9-15)20-13-7-10-17(20)16(19(22)24-3)11-12-18(21)23-2/h4-6,8-9,14H,7,10-13H2,1-3H3/b17-16+/t14-/m1/s1
InChIKeyXVHSPQIYKXINRG-UVTIVQHFSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-3-phenyl-2-[1-[(1S)-1-phenylethyl]piperidin-2-ylidene]propanoate
CID 11624457
ethyl (2E)-2-phenyl-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]acetate
CID 10592914
(1E)-1-[1-(1-phenylethyl)pyrrolidin-2-ylidene]propan-2-one
CID 11817063
methyl 2-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]acetate
CID 108875961
methyl 2-[1-[(1S)-1-phenylethyl]-3,4-dihydro-2H-pyridin-6-yl]propanoate
CID 11659106
tert-butyl (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 135010289
methyl 4-[1-(2-amino-2-oxo-1-phenylethyl)piperidin-4-yl]butanoate
CID 175254231
methyl 3-(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)butanoate
CID 114337369
methyl 2-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate
CID 70631589
methyl 5-oxo-5-phenyl-4-(propan-2-ylamino)pentanoate
CID 82347400
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
methyl 5,5-diphenylpentanoate
CID 10923549

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate?
The IUPAC name of dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate (CID 10568492) is dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate.
What is the SMILES notation for dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate?
The canonical SMILES for dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate is COC(=O)CC/C(C(=O)OC)=C1/CCCN1[C@H](C)c1ccccc1.
What is the InChIKey of dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate?
The InChIKey is XVHSPQIYKXINRG-UVTIVQHFSA-N. The full InChI is InChI=1S/C19H25NO4/c1-14(15-8-5-4-6-9-15)20-13-7-10-17(20)16(19(22)24-3)11-12-18(21)23-2/h4-6,8-9,14H,7,10-13H2,1-3H3/b17-16+/t14-/m1/s1.
What are the key properties of dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate?
dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate has a molecular weight of 331.41 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]pentanedioate is sourced from PubChem (CID 10568492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).