1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea

C15H23N3O2S — CID 96515286

IUPAC1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C15H23N3O2S/c1-10-5-6-21-12(10)8-16-14(20)17-11-7-13(19)18(9-11)15(2,3)4/h5-6,11H,7-9H2,1-4H3,(H2,16,17,20)/t11-/m0/s1
InChIKeyQAFKOENGUSFMQR-NSHDSACASA-N
MW309.44 g/mol
LogP2.26
Rot. Bonds3

About 1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea

1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 96515286) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID96515286
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1
InChIInChI=1S/C15H23N3O2S/c1-10-5-6-21-12(10)8-16-14(20)17-11-7-13(19)18(9-11)15(2,3)4/h5-6,11H,7-9H2,1-4H3,(H2,16,17,20)/t11-/m0/s1
InChIKeyQAFKOENGUSFMQR-NSHDSACASA-N
XLogP2.26
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea (CID 96515286) is 1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea is Cc1ccsc1CNC(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1.
What is the InChIKey of 1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is QAFKOENGUSFMQR-NSHDSACASA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-10-5-6-21-12(10)8-16-14(20)17-11-7-13(19)18(9-11)15(2,3)4/h5-6,11H,7-9H2,1-4H3,(H2,16,17,20)/t11-/m0/s1.
What are the key properties of 1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea?
1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 309.44 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-tert-butyl-5-oxopyrrolidin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 96515286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).