(1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate

C16H19ClN2O3 — CID 71908080

IUPAC(1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate
SMILESCC(=Cc1ccc(Cl)cc1)C(=O)OCC1CCCN1C(N)=O
InChIInChI=1S/C16H19ClN2O3/c1-11(9-12-4-6-13(17)7-5-12)15(20)22-10-14-3-2-8-19(14)16(18)21/h4-7,9,14H,2-3,8,10H2,1H3,(H2,18,21)
InChIKeySTMNWKYVXCCLEP-UHFFFAOYSA-N
MW322.79 g/mol
LogP2.83
Rot. Bonds4

About (1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate

(1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate (PubChem CID 71908080) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is (1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate
PubChem CID71908080
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name(1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate
SMILESCC(=Cc1ccc(Cl)cc1)C(=O)OCC1CCCN1C(N)=O
InChIInChI=1S/C16H19ClN2O3/c1-11(9-12-4-6-13(17)7-5-12)15(20)22-10-14-3-2-8-19(14)16(18)21/h4-7,9,14H,2-3,8,10H2,1H3,(H2,18,21)
InChIKeySTMNWKYVXCCLEP-UHFFFAOYSA-N
XLogP2.83
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(buta-1,3-dien-2-yloxymethyl)pyrrolidin-1-yl]-(4-chlorophenyl)methanone
CID 123215463
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
1-[1-[2-(4-chlorophenoxy)acetyl]pyrrolidin-2-yl]propan-2-one
CID 79540089
(1-carbamoylpyrrolidin-2-yl)methyl 5-acetyl-2,6-dimethylpyridine-3-carboxylate
CID 86801458
(E)-3-(4-chlorophenyl)-2-methyl-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 110305915
(1-carbamoylpyrrolidin-2-yl)methyl 3-bromobenzoate
CID 71987943
(E)-3-(4-chlorophenyl)-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 110298696
[(2R)-1-carbamoylpyrrolidin-2-yl]methyl 5-ethylfuran-2-carboxylate
CID 96502541
1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde
CID 82023446
ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate
CID 69301248
3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
[(2R)-1-carbamoylpyrrolidin-2-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 99812799

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate?
The IUPAC name of (1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate (CID 71908080) is (1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate.
What is the SMILES notation for (1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate?
The canonical SMILES for (1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate is CC(=Cc1ccc(Cl)cc1)C(=O)OCC1CCCN1C(N)=O.
What is the InChIKey of (1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate?
The InChIKey is STMNWKYVXCCLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-11(9-12-4-6-13(17)7-5-12)15(20)22-10-14-3-2-8-19(14)16(18)21/h4-7,9,14H,2-3,8,10H2,1H3,(H2,18,21).
What are the key properties of (1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate?
(1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate has a molecular weight of 322.79 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylpyrrolidin-2-yl)methyl 3-(4-chlorophenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 71908080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).