ethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate

C16H22N2O2 — CID 62976587

IUPACethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2)CCN(C2CC2)C1
InChIInChI=1S/C16H22N2O2/c1-2-20-15(19)16(17-13-6-4-3-5-7-13)10-11-18(12-16)14-8-9-14/h3-7,14,17H,2,8-12H2,1H3
InChIKeyKLBCCWHDCULZQW-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.27
Rot. Bonds5

About ethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate

ethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate (PubChem CID 62976587) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate
PubChem CID62976587
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2)CCN(C2CC2)C1
InChIInChI=1S/C16H22N2O2/c1-2-20-15(19)16(17-13-6-4-3-5-7-13)10-11-18(12-16)14-8-9-14/h3-7,14,17H,2,8-12H2,1H3
InChIKeyKLBCCWHDCULZQW-UHFFFAOYSA-N
XLogP2.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate (CID 62976587) is ethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate is CCOC(=O)C1(Nc2ccccc2)CCN(C2CC2)C1.
What is the InChIKey of ethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate?
The InChIKey is KLBCCWHDCULZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-20-15(19)16(17-13-6-4-3-5-7-13)10-11-18(12-16)14-8-9-14/h3-7,14,17H,2,8-12H2,1H3.
What are the key properties of ethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate?
ethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-anilino-1-cyclopropylpyrrolidine-3-carboxylate is sourced from PubChem (CID 62976587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).