ethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate

C20H19BrN2O4 — CID 71581353

IUPACethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)CC(=O)N1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C20H19BrN2O4/c1-2-27-20(26)18-16(13-7-4-3-5-8-13)12-17(24)23(18)22-19(25)14-9-6-10-15(21)11-14/h3-11,16,18H,2,12H2,1H3,(H,22,25)/t16-,18+/m0/s1
InChIKeyXJQIBOBZEUZSKY-FUHWJXTLSA-N
MW431.29 g/mol
LogP3.04
Rot. Bonds5

About ethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate

ethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate (PubChem CID 71581353) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is ethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate
PubChem CID71581353
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Nameethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](c2ccccc2)CC(=O)N1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C20H19BrN2O4/c1-2-27-20(26)18-16(13-7-4-3-5-8-13)12-17(24)23(18)22-19(25)14-9-6-10-15(21)11-14/h3-11,16,18H,2,12H2,1H3,(H,22,25)/t16-,18+/m0/s1
InChIKeyXJQIBOBZEUZSKY-FUHWJXTLSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (2R,3S)-1-(4-fluorobenzamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581357
Ethyl (2R,3S)-1-benzamido-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 71581365
(2S,3S)-Ethyl 1-(4-fluorobenzamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 46174205
Ethyl (2R,3S)-1-(1-naphthamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581352
Ethyl (2R,3S)-1-benzamido-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581356
Ethyl (2R,3S)-1-benzamido-3-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 71581360
Ethyl (2R,3S)-1-(4-bromobenzamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581373
Ethyl (2R,3S)-1-benzamido-5-oxo-3-(p-tolyl)pyrrolidine-2-carboxylate
CID 71581382
Ethyl (2R,3S)-1-(4-chlorobenzamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581384
Ethyl (2R,3S)-1-benzamido-3-(naphthalen-1-yl)-5-oxopyrrolidine-2-carboxylate
CID 71581389
Ethyl (2R,3S)-1-benzamido-3-(4-bromophenyl)-5-oxopyrrolidine-2-carboxylate
CID 71581405
Ethyl 1-benzamido-3-(5-fluorohepta-1,3,5-trien-2-yl)-5-oxopyrrolidine-2-carboxylate
CID 123566104

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate (CID 71581353) is ethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@H]1[C@H](c2ccccc2)CC(=O)N1NC(=O)c1cccc(Br)c1.
What is the InChIKey of ethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is XJQIBOBZEUZSKY-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-2-27-20(26)18-16(13-7-4-3-5-8-13)12-17(24)23(18)22-19(25)14-9-6-10-15(21)11-14/h3-11,16,18H,2,12H2,1H3,(H,22,25)/t16-,18+/m0/s1.
What are the key properties of ethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate?
ethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 431.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-1-[(3-bromobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 71581353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).