2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid

C18H21F2N3O4 — CID 166899983

IUPAC2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid
SMILESO=C(O)CN1CC[C@@H](c2ccc(NC3CCC(=O)NC3=O)cc2)C(F)(F)C1
InChIInChI=1S/C18H21F2N3O4/c19-18(20)10-23(9-16(25)26)8-7-13(18)11-1-3-12(4-2-11)21-14-5-6-15(24)22-17(14)27/h1-4,13-14,21H,5-10H2,(H,25,26)(H,22,24,27)/t13-,14?/m0/s1
InChIKeyORHWOOUNLSMADP-LSLKUGRBSA-N
MW381.38 g/mol
LogP1.41
Rot. Bonds5

About 2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid

2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid (PubChem CID 166899983) has the molecular formula C18H21F2N3O4 and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid
PubChem CID166899983
Molecular FormulaC18H21F2N3O4
Molecular Weight381.38 g/mol
Exact Mass381.15
IUPAC Name2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid
SMILESO=C(O)CN1CC[C@@H](c2ccc(NC3CCC(=O)NC3=O)cc2)C(F)(F)C1
InChIInChI=1S/C18H21F2N3O4/c19-18(20)10-23(9-16(25)26)8-7-13(18)11-1-3-12(4-2-11)21-14-5-6-15(24)22-17(14)27/h1-4,13-14,21H,5-10H2,(H,25,26)(H,22,24,27)/t13-,14?/m0/s1
InChIKeyORHWOOUNLSMADP-LSLKUGRBSA-N
XLogP1.41
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid?
The IUPAC name of 2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid (CID 166899983) is 2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid is O=C(O)CN1CC[C@@H](c2ccc(NC3CCC(=O)NC3=O)cc2)C(F)(F)C1.
What is the InChIKey of 2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid?
The InChIKey is ORHWOOUNLSMADP-LSLKUGRBSA-N. The full InChI is InChI=1S/C18H21F2N3O4/c19-18(20)10-23(9-16(25)26)8-7-13(18)11-1-3-12(4-2-11)21-14-5-6-15(24)22-17(14)27/h1-4,13-14,21H,5-10H2,(H,25,26)(H,22,24,27)/t13-,14?/m0/s1.
What are the key properties of 2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid?
2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid has a molecular weight of 381.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]-3,3-difluoropiperidin-1-yl]acetic acid is sourced from PubChem (CID 166899983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).