(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C21H31N3O2 — CID 97132856

IUPAC(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccccc1N1CCCN(C(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)CC1
InChIInChI=1S/C21H31N3O2/c1-16-8-5-6-9-18(16)22-10-7-11-23(13-12-22)20(26)17-14-19(25)24(15-17)21(2,3)4/h5-6,8-9,17H,7,10-15H2,1-4H3/t17-/m0/s1
InChIKeyKKNZCXMLGGLRMO-KRWDZBQOSA-N
MW357.50 g/mol
LogP2.68
Rot. Bonds2

About (4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 97132856) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID97132856
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccccc1N1CCCN(C(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)CC1
InChIInChI=1S/C21H31N3O2/c1-16-8-5-6-9-18(16)22-10-7-11-23(13-12-22)20(26)17-14-19(25)24(15-17)21(2,3)4/h5-6,8-9,17H,7,10-15H2,1-4H3/t17-/m0/s1
InChIKeyKKNZCXMLGGLRMO-KRWDZBQOSA-N
XLogP2.68
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 17081187
(4R)-1-tert-butyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 8549380
(4S)-1-(2-methoxyethyl)-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 96576029
1-(2-methylphenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 17080667
1-tert-butyl-4-[4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546247
(4S)-1-(2-ethylphenyl)-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 9152431
(4S)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-(2-methylphenyl)pyrrolidin-2-one
CID 8548976
1-tert-butyl-4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 70720048
4-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 53181871
1-tert-butyl-4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546277
1-tert-butyl-4-[4-(2-ethylbutanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546262
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 46557552

Frequently Asked Questions

What is the IUPAC name of (4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 97132856) is (4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is Cc1ccccc1N1CCCN(C(=O)[C@H]2CC(=O)N(C(C)(C)C)C2)CC1.
What is the InChIKey of (4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is KKNZCXMLGGLRMO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16-8-5-6-9-18(16)22-10-7-11-23(13-12-22)20(26)17-14-19(25)24(15-17)21(2,3)4/h5-6,8-9,17H,7,10-15H2,1-4H3/t17-/m0/s1.
What are the key properties of (4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
(4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-tert-butyl-4-[4-(2-methylphenyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 97132856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).