(4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one

C19H26N4O4 — CID 8549336

IUPAC(4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCC(C)(C)N1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1=O
InChIInChI=1S/C19H26N4O4/c1-19(2,3)22-13-14(12-17(22)24)18(25)21-10-8-20(9-11-21)15-4-6-16(7-5-15)23(26)27/h4-7,14H,8-13H2,1-3H3/t14-/m0/s1
InChIKeyOZDABJZIEHBBDC-AWEZNQCLSA-N
MW374.44 g/mol
LogP1.89
Rot. Bonds3

About (4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one

(4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 8549336) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID8549336
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name(4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCC(C)(C)N1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1=O
InChIInChI=1S/C19H26N4O4/c1-19(2,3)22-13-14(12-17(22)24)18(25)21-10-8-20(9-11-21)15-4-6-16(7-5-15)23(26)27/h4-7,14H,8-13H2,1-3H3/t14-/m0/s1
InChIKeyOZDABJZIEHBBDC-AWEZNQCLSA-N
XLogP1.89
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-1-cyclohexyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 7345959
(4R)-1-tert-butyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 8549380
5-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 4234003
1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17081187
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070
(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97132856
1-tert-butyl-4-(4-propanoylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 108535451
[4-(4-nitrophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2861887
1-(3,4-dimethoxyphenyl)-4-[4-(3-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55742975
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206
(4-tert-butylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2866141
1-tert-butyl-4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535462

Frequently Asked Questions

What is the IUPAC name of (4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 8549336) is (4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is CC(C)(C)N1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)CC1=O.
What is the InChIKey of (4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is OZDABJZIEHBBDC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-19(2,3)22-13-14(12-17(22)24)18(25)21-10-8-20(9-11-21)15-4-6-16(7-5-15)23(26)27/h4-7,14H,8-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one?
(4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 374.44 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-tert-butyl-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 8549336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).