ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate

C18H23FN4O4 — CID 7547862

IUPACethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)N[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C18H23FN4O4/c1-2-27-18(26)22-9-7-21(8-10-22)17(25)20-14-11-16(24)23(12-14)15-5-3-13(19)4-6-15/h3-6,14H,2,7-12H2,1H3,(H,20,25)/t14-/m1/s1
InChIKeyCRWAIHJMPDLMQJ-CQSZACIVSA-N
MW378.40 g/mol
LogP1.41
Rot. Bonds3

About ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate

ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate (PubChem CID 7547862) has the molecular formula C18H23FN4O4 and a molecular weight of 378.40 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
PubChem CID7547862
Molecular FormulaC18H23FN4O4
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Nameethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)N[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C18H23FN4O4/c1-2-27-18(26)22-9-7-21(8-10-22)17(25)20-14-11-16(24)23(12-14)15-5-3-13(19)4-6-15/h3-6,14H,2,7-12H2,1H3,(H,20,25)/t14-/m1/s1
InChIKeyCRWAIHJMPDLMQJ-CQSZACIVSA-N
XLogP1.41
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7513689
ethyl 4-[[(3R)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7546926
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]azepane-1-carboxamide
CID 18564413
N-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 7215665
ethyl 4-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]amino]-4-oxobutanoate
CID 7563752
ethyl 4-[[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7544005
ethyl 4-[[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate
CID 7544007
N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 16812474
4-benzyl-N-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 7547868
4-methyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]piperazine-1-carboxamide
CID 43969378
ethyl 1-[[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperidine-4-carboxylate
CID 7546865
[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7548387

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate (CID 7547862) is ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)N[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)CC1.
What is the InChIKey of ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is CRWAIHJMPDLMQJ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23FN4O4/c1-2-27-18(26)22-9-7-21(8-10-22)17(25)20-14-11-16(24)23(12-14)15-5-3-13(19)4-6-15/h3-6,14H,2,7-12H2,1H3,(H,20,25)/t14-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate?
ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 378.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 7547862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).