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

C23H28N2O4 — CID 25148351

IUPACethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate
SMILESCCOC(=O)[C@@H](NC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21)[C@@H](C)CC
InChIInChI=1S/C23H28N2O4/c1-4-15(3)20(23(28)29-5-2)24-22(27)17-13-14-25-18(17)11-12-19(25)21(26)16-9-7-6-8-10-16/h6-12,15,17,20H,4-5,13-14H2,1-3H3,(H,24,27)/t15-,17?,20-/m0/s1
InChIKeyPQEMQMZAKUUASG-NUSPTKLCSA-N
MW396.49 g/mol
LogP3.30
Rot. Bonds8

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

ethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate (PubChem CID 25148351) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate
PubChem CID25148351
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nameethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate
SMILESCCOC(=O)[C@@H](NC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21)[C@@H](C)CC
InChIInChI=1S/C23H28N2O4/c1-4-15(3)20(23(28)29-5-2)24-22(27)17-13-14-25-18(17)11-12-19(25)21(26)16-9-7-6-8-10-16/h6-12,15,17,20H,4-5,13-14H2,1-3H3,(H,24,27)/t15-,17?,20-/m0/s1
InChIKeyPQEMQMZAKUUASG-NUSPTKLCSA-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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Related Compounds

ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-4-methylpentanoate
CID 44581858
ethyl 2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]acetate
CID 25148271
2-hydroxypropyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 129318720
1-methoxycarbonyloxyethyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 166913095
2-[(1R)-5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl]oxyacetic acid
CID 124780812
5-benzoyl-N-[4-(dimethylamino)phenyl]-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 46861285
methyl 5-[3-[2-(3-benzoylphenyl)propanoyloxymethyl]benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 171511983
5-[4-(4-methylphenyl)benzoyl]-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 139746953
5-benzoyl-N-(2-chloro-4-fluorophenyl)-2,3-dihydro-1H-pyrrolizine-1-carboxamide
CID 46861314
methyl 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 118604668
4-[(5-benzoyl-2,3-dihydro-1H-pyrrolizin-1-yl)methylperoxy]butyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 18720460
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 44815857

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate?
The IUPAC name of ethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate (CID 25148351) is ethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate.
What is the SMILES notation for ethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate?
The canonical SMILES for ethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate is CCOC(=O)[C@@H](NC(=O)C1CCn2c(C(=O)c3ccccc3)ccc21)[C@@H](C)CC.
What is the InChIKey of ethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate?
The InChIKey is PQEMQMZAKUUASG-NUSPTKLCSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-15(3)20(23(28)29-5-2)24-22(27)17-13-14-25-18(17)11-12-19(25)21(26)16-9-7-6-8-10-16/h6-12,15,17,20H,4-5,13-14H2,1-3H3,(H,24,27)/t15-,17?,20-/m0/s1.
What are the key properties of ethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate?
ethyl (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-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 (2S,3S)-2-[(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyl)amino]-3-methylpentanoate is sourced from PubChem (CID 25148351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).