ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate

C23H28N2O4 — CID 44581858

IUPACethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)NC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C23H28N2O4/c1-4-29-23(28)18(14-15(2)3)24-22(27)17-12-13-25-19(17)10-11-20(25)21(26)16-8-6-5-7-9-16/h5-11,15,17-18H,4,12-14H2,1-3H3,(H,24,27)
InChIKeyIDFHLDRTPQHTBX-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.30
Rot. Bonds8

About ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate

ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate (PubChem CID 44581858) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate
PubChem CID44581858
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)NC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21
InChIInChI=1S/C23H28N2O4/c1-4-29-23(28)18(14-15(2)3)24-22(27)17-12-13-25-19(17)10-11-20(25)21(26)16-8-6-5-7-9-16/h5-11,15,17-18H,4,12-14H2,1-3H3,(H,24,27)
InChIKeyIDFHLDRTPQHTBX-UHFFFAOYSA-N
XLogP3.30
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate (CID 44581858) is ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate is CCOC(=O)C(CC(C)C)NC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21.
What is the InChIKey of ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate?
The InChIKey is IDFHLDRTPQHTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-29-23(28)18(14-15(2)3)24-22(27)17-12-13-25-19(17)10-11-20(25)21(26)16-8-6-5-7-9-16/h5-11,15,17-18H,4,12-14H2,1-3H3,(H,24,27).
What are the key properties of ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate?
ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate has a molecular weight of 396.49 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 44581858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).