ethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate

C20H29NO2 — CID 10519443

IUPACethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate
SMILESCCCC/C(C(=O)OCC)=C1/CCCN1[C@H](C)c1ccccc1
InChIInChI=1S/C20H29NO2/c1-4-6-13-18(20(22)23-5-2)19-14-10-15-21(19)16(3)17-11-8-7-9-12-17/h7-9,11-12,16H,4-6,10,13-15H2,1-3H3/b19-18+/t16-/m1/s1
InChIKeyNYNNNYKLLIPYJC-VRTBNJGNSA-N
MW315.46 g/mol
LogP4.85
Rot. Bonds7

About ethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate

ethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate (PubChem CID 10519443) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is ethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate.

Molecular Properties

Compound Nameethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate
PubChem CID10519443
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Nameethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate
SMILESCCCC/C(C(=O)OCC)=C1/CCCN1[C@H](C)c1ccccc1
InChIInChI=1S/C20H29NO2/c1-4-6-13-18(20(22)23-5-2)19-14-10-15-21(19)16(3)17-11-8-7-9-12-17/h7-9,11-12,16H,4-6,10,13-15H2,1-3H3/b19-18+/t16-/m1/s1
InChIKeyNYNNNYKLLIPYJC-VRTBNJGNSA-N
XLogP4.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 16745556
(1R,5S)-methyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11507148
ethyl 6-benzyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275037
(3Z)-3-[1-(benzylamino)ethylidene]oxolan-2-one
CID 11469996
8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 44322218
diethyl 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1015745
methyl 2-methyl-5-oxo-1-(1-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2953069
5-Ethoxycarbonyl-1,6-trimethyl-4-phenyl-3,4-dihydropyrimidin-2(1H)one
CID 2818116
methyl 1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 49858586
Ethyl 5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 135000248
ethyl (E)-3-phenyl-3-pyrrolidin-1-ylprop-2-enoate
CID 11107610
diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44549822

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate?
The IUPAC name of ethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate (CID 10519443) is ethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate.
What is the SMILES notation for ethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate?
The canonical SMILES for ethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate is CCCC/C(C(=O)OCC)=C1/CCCN1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate?
The InChIKey is NYNNNYKLLIPYJC-VRTBNJGNSA-N. The full InChI is InChI=1S/C20H29NO2/c1-4-6-13-18(20(22)23-5-2)19-14-10-15-21(19)16(3)17-11-8-7-9-12-17/h7-9,11-12,16H,4-6,10,13-15H2,1-3H3/b19-18+/t16-/m1/s1.
What are the key properties of ethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate?
ethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate has a molecular weight of 315.46 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[1-[(1R)-1-phenylethyl]pyrrolidin-2-ylidene]hexanoate is sourced from PubChem (CID 10519443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).