tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate

C21H29N3O5 — CID 29132211

IUPACtert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
SMILESCOc1cccc(N2C[C@@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2=O)c1
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-20(27)23-10-8-22(9-11-23)19(26)15-12-18(25)24(14-15)16-6-5-7-17(13-16)28-4/h5-7,13,15H,8-12,14H2,1-4H3/t15-/m0/s1
InChIKeyOUDHUGNGFQDSDS-HNNXBMFYSA-N
MW403.48 g/mol
LogP2.13
Rot. Bonds3

About tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 29132211) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID29132211
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nametert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
SMILESCOc1cccc(N2C[C@@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2=O)c1
InChIInChI=1S/C21H29N3O5/c1-21(2,3)29-20(27)23-10-8-22(9-11-23)19(26)15-12-18(25)24(14-15)16-6-5-7-17(13-16)28-4/h5-7,13,15H,8-12,14H2,1-4H3/t15-/m0/s1
InChIKeyOUDHUGNGFQDSDS-HNNXBMFYSA-N
XLogP2.13
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 42651559
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 29129258
(4R)-1-(3-methoxyphenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 9375968
1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 9388657
(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 8550212
(4S)-1-(3-methoxyphenyl)-4-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 29136650
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 46589862
4-[4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 42946507
1-(3-methoxyphenyl)-4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 42652474
1-(3-methoxyphenyl)-4-(3-phenylazepane-1-carbonyl)pyrrolidin-2-one
CID 90608508
4-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 90506720
4-tert-butyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 167374651

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate (CID 29132211) is tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate is COc1cccc(N2C[C@@H](C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)CC2=O)c1.
What is the InChIKey of tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is OUDHUGNGFQDSDS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-21(2,3)29-20(27)23-10-8-22(9-11-23)19(26)15-12-18(25)24(14-15)16-6-5-7-17(13-16)28-4/h5-7,13,15H,8-12,14H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 29132211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).