[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate

C18H19F2N3O4 — CID 170155051

IUPAC[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate
SMILESO=C1CC[C@@H](c2c(F)cc(N3CC(OC(=O)NC4CC4)C3)cc2F)C(=O)N1
InChIInChI=1S/C18H19F2N3O4/c19-13-5-10(23-7-11(8-23)27-18(26)21-9-1-2-9)6-14(20)16(13)12-3-4-15(24)22-17(12)25/h5-6,9,11-12H,1-4,7-8H2,(H,21,26)(H,22,24,25)/t12-/m0/s1
InChIKeyCHOJJLWEHXYEMY-LBPRGKRZSA-N
MW379.36 g/mol
LogP1.56
Rot. Bonds4

About [1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate

[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate (PubChem CID 170155051) has the molecular formula C18H19F2N3O4 and a molecular weight of 379.36 g/mol. Its IUPAC name is [1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate
PubChem CID170155051
Molecular FormulaC18H19F2N3O4
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Name[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate
SMILESO=C1CC[C@@H](c2c(F)cc(N3CC(OC(=O)NC4CC4)C3)cc2F)C(=O)N1
InChIInChI=1S/C18H19F2N3O4/c19-13-5-10(23-7-11(8-23)27-18(26)21-9-1-2-9)6-14(20)16(13)12-3-4-15(24)22-17(12)25/h5-6,9,11-12H,1-4,7-8H2,(H,21,26)(H,22,24,25)/t12-/m0/s1
InChIKeyCHOJJLWEHXYEMY-LBPRGKRZSA-N
XLogP1.56
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 51.56
H-Bond Donors ≤ 52
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 [1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate?
The IUPAC name of [1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate (CID 170155051) is [1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate.
What is the SMILES notation for [1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate?
The canonical SMILES for [1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate is O=C1CC[C@@H](c2c(F)cc(N3CC(OC(=O)NC4CC4)C3)cc2F)C(=O)N1.
What is the InChIKey of [1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate?
The InChIKey is CHOJJLWEHXYEMY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19F2N3O4/c19-13-5-10(23-7-11(8-23)27-18(26)21-9-1-2-9)6-14(20)16(13)12-3-4-15(24)22-17(12)25/h5-6,9,11-12H,1-4,7-8H2,(H,21,26)(H,22,24,25)/t12-/m0/s1.
What are the key properties of [1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate?
[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate has a molecular weight of 379.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(3S)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl] N-cyclopropylcarbamate is sourced from PubChem (CID 170155051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).