ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate

C22H30N2O3 — CID 91291914

IUPACethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N[C@@H]2CCN(C(=O)C3CCCCC3)C2)cc1
InChIInChI=1S/C22H30N2O3/c1-2-27-21(25)13-10-17-8-11-19(12-9-17)23-20-14-15-24(16-20)22(26)18-6-4-3-5-7-18/h8-13,18,20,23H,2-7,14-16H2,1H3/t20-/m1/s1
InChIKeyASVCCEPRLKIJTF-HXUWFJFHSA-N
MW370.49 g/mol
LogP3.86
Rot. Bonds6

About ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate

ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate (PubChem CID 91291914) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate
PubChem CID91291914
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Nameethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N[C@@H]2CCN(C(=O)C3CCCCC3)C2)cc1
InChIInChI=1S/C22H30N2O3/c1-2-27-21(25)13-10-17-8-11-19(12-9-17)23-20-14-15-24(16-20)22(26)18-6-4-3-5-7-18/h8-13,18,20,23H,2-7,14-16H2,1H3/t20-/m1/s1
InChIKeyASVCCEPRLKIJTF-HXUWFJFHSA-N
XLogP3.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 86603739
ethyl (E)-3-[4-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]phenyl]prop-2-enoate
CID 47040227
ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500490
ethyl 3-[4-[[1-(cyclohexanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 55759244
ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 91277565
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
3-[6-[[(3R)-1-(cyclohexanecarbonyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91339194
ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 39692779
ethyl (E)-3-[4-[[2-(2-oxoazepan-1-yl)acetyl]amino]phenyl]prop-2-enoate
CID 39978980
ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 94163940
ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 18127350
ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate
CID 47040152

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate (CID 91291914) is ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(N[C@@H]2CCN(C(=O)C3CCCCC3)C2)cc1.
What is the InChIKey of ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate?
The InChIKey is ASVCCEPRLKIJTF-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-2-27-21(25)13-10-17-8-11-19(12-9-17)23-20-14-15-24(16-20)22(26)18-6-4-3-5-7-18/h8-13,18,20,23H,2-7,14-16H2,1H3/t20-/m1/s1.
What are the key properties of ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate?
ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate has a molecular weight of 370.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 91291914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).