(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate

C22H34F3N3O4 — CID 144609689

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate
SMILESC[C@@H]1CC/C=C\CNC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1
InChIInChI=1S/C22H34F3N3O4/c1-14-9-6-5-7-11-26-18(29)16-10-8-12-28(16)19(30)17(15(2)13-14)27-20(31)32-21(3,4)22(23,24)25/h5,7,14-17H,6,8-13H2,1-4H3,(H,26,29)(H,27,31)/b7-5-/t14-,15-,16+,17?/m1/s1
InChIKeyRDISOZQEDHSXAC-ROVOITKESA-N
MW461.53 g/mol
LogP3.54
Rot. Bonds2

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate (PubChem CID 144609689) has the molecular formula C22H34F3N3O4 and a molecular weight of 461.53 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate
PubChem CID144609689
Molecular FormulaC22H34F3N3O4
Molecular Weight461.53 g/mol
Exact Mass461.25
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate
SMILESC[C@@H]1CC/C=C\CNC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1
InChIInChI=1S/C22H34F3N3O4/c1-14-9-6-5-7-11-26-18(29)16-10-8-12-28(16)19(30)17(15(2)13-14)27-20(31)32-21(3,4)22(23,24)25/h5,7,14-17H,6,8-13H2,1-4H3,(H,26,29)(H,27,31)/b7-5-/t14-,15-,16+,17?/m1/s1
InChIKeyRDISOZQEDHSXAC-ROVOITKESA-N
XLogP3.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate (CID 144609689) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate is C[C@@H]1CC/C=C\CNC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate?
The InChIKey is RDISOZQEDHSXAC-ROVOITKESA-N. The full InChI is InChI=1S/C22H34F3N3O4/c1-14-9-6-5-7-11-26-18(29)16-10-8-12-28(16)19(30)17(15(2)13-14)27-20(31)32-21(3,4)22(23,24)25/h5,7,14-17H,6,8-13H2,1-4H3,(H,26,29)(H,27,31)/b7-5-/t14-,15-,16+,17?/m1/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate has a molecular weight of 461.53 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(4R,6R,9Z,14S)-4,6-dimethyl-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-9-en-3-yl]carbamate is sourced from PubChem (CID 144609689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).