(E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid

C17H18ClNO3 — CID 69074298

IUPAC(E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
SMILESC=CCC(=O)N1[C@@H](/C=C/C(=O)O)CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3/c1-2-3-16(20)19-14(9-11-17(21)22)8-10-15(19)12-4-6-13(18)7-5-12/h2,4-7,9,11,14-15H,1,3,8,10H2,(H,21,22)/b11-9+/t14-,15+/m1/s1
InChIKeyLTDNAUMFBBVILQ-OVNLOREASA-N
MW319.79 g/mol
LogP3.59
Rot. Bonds5

About (E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid

(E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid (PubChem CID 69074298) has the molecular formula C17H18ClNO3 and a molecular weight of 319.79 g/mol. Its IUPAC name is (E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
PubChem CID69074298
Molecular FormulaC17H18ClNO3
Molecular Weight319.79 g/mol
Exact Mass319.10
IUPAC Name(E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
SMILESC=CCC(=O)N1[C@@H](/C=C/C(=O)O)CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO3/c1-2-3-16(20)19-14(9-11-17(21)22)8-10-15(19)12-4-6-13(18)7-5-12/h2,4-7,9,11,14-15H,1,3,8,10H2,(H,21,22)/b11-9+/t14-,15+/m1/s1
InChIKeyLTDNAUMFBBVILQ-OVNLOREASA-N
XLogP3.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(2R,5S)-1-but-3-enoyl-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
CID 68907160
methyl (Z)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4-difluorophenyl)piperidin-2-yl]prop-2-enoate
CID 67463810
methyl 3-[(2R,6S)-1-but-3-enoyl-6-(4-fluorophenyl)piperidin-2-yl]prop-2-enoate
CID 91157381
methyl (E)-3-[(2R,6S)-1-but-3-enoyl-6-(3,4,5-trifluorophenyl)piperidin-2-yl]prop-2-enoate
CID 67461396
[4-(4-chlorophenyl)cyclohexyl] but-3-enoate
CID 54059572
4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid
CID 141172728
2-amino-1-[2-(4-chlorophenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119288410
4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid
CID 67844193
1-[4-(4-chlorophenyl)cyclohexyl]-2-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 69025852
1-[2-(4-chlorophenyl)azetidin-1-yl]ethanone
CID 126758652
N-[3-[(2R,3R)-2-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]prop-2-enamide
CID 166405811
6-(4-chlorophenyl)-1-(5-hydroxyhexan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 138641630

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid (CID 69074298) is (E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid is C=CCC(=O)N1[C@@H](/C=C/C(=O)O)CC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
The InChIKey is LTDNAUMFBBVILQ-OVNLOREASA-N. The full InChI is InChI=1S/C17H18ClNO3/c1-2-3-16(20)19-14(9-11-17(21)22)8-10-15(19)12-4-6-13(18)7-5-12/h2,4-7,9,11,14-15H,1,3,8,10H2,(H,21,22)/b11-9+/t14-,15+/m1/s1.
What are the key properties of (E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid?
(E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid has a molecular weight of 319.79 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,5S)-1-but-3-enoyl-5-(4-chlorophenyl)pyrrolidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 69074298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).