ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate

C21H25N3O4S — CID 90694133

IUPACethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N[C@@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C2)nc1
InChIInChI=1S/C21H25N3O4S/c1-3-28-21(25)11-7-17-6-10-20(22-14-17)23-18-12-13-24(15-18)29(26,27)19-8-4-16(2)5-9-19/h4-11,14,18H,3,12-13,15H2,1-2H3,(H,22,23)/t18-/m1/s1
InChIKeyMIBLPVJQXCMJCT-GOSISDBHSA-N
MW415.52 g/mol
LogP2.84
Rot. Bonds7

About ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate

ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate (PubChem CID 90694133) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
PubChem CID90694133
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Nameethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N[C@@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C2)nc1
InChIInChI=1S/C21H25N3O4S/c1-3-28-21(25)11-7-17-6-10-20(22-14-17)23-18-12-13-24(15-18)29(26,27)19-8-4-16(2)5-9-19/h4-11,14,18H,3,12-13,15H2,1-2H3,(H,22,23)/t18-/m1/s1
InChIKeyMIBLPVJQXCMJCT-GOSISDBHSA-N
XLogP2.84
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500490
3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68964813
ethyl (E)-3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoate
CID 86603645
(E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87740536
3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173149553
(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959173
(E)-3-[5-chloro-6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87638572
ethyl 3-[5-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 90867370
(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954495
ethyl (E)-3-[5-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoate
CID 140500508
(E)-3-(4-ethoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9495874
3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960336

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate (CID 90694133) is ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(N[C@@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C2)nc1.
What is the InChIKey of ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
The InChIKey is MIBLPVJQXCMJCT-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-3-28-21(25)11-7-17-6-10-20(22-14-17)23-18-12-13-24(15-18)29(26,27)19-8-4-16(2)5-9-19/h4-11,14,18H,3,12-13,15H2,1-2H3,(H,22,23)/t18-/m1/s1.
What are the key properties of ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate?
ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 415.52 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[[(3R)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 90694133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).